3-amino-6-chloro-5-{[(4-chlorophenyl)methyl]amino}-N-{N-[(2,4-dimethylphenyl)methyl]carbamimidoyl}pyrazine-2-carboxamide

• ChemBase编号: 154666
• 分子式: C22H23Cl2N7O
• 平均质量: 472.37032
• 单一同位素质量: 471.13411375
• SMILES: Cc1ccc(c(c1)C)CNC(=N)NC(=O)c1c(nc(c(n1)Cl)NCc1ccc(cc1)Cl)N
• Canonical SMILES: N=C(NC(=O)c1nc(Cl)c(nc1N)NCc1ccc(cc1)Cl)NCc1ccc(cc1C)C
• InChI: InChI=1S/C22H23Cl2N7O/c1-12-3-6-15(13(2)9-12)11-28-22(26)31-21(32)17-19(25)30-20(18(24)29-17)27-10-14-4-7-16(23)8-5-14/h3-9H,10-11H2,1-2H3,(H3,25,27,30)(H3,26,28,31,32)
• InChIKey: MGLQFHOCPGELNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-6-chloro-5-{[(4-chlorophenyl)methyl]amino}-N-{N-[(2,4-dimethylphenyl)methyl]carbamimidoyl}pyrazine-2-carboxamide
• IUPAC传统名: 3-amino-6-chloro-5-{[(4-chlorophenyl)methyl]amino}-N-{N-[(2,4-dimethylphenyl)methyl]carbamimidoyl}pyrazine-2-carboxamide
• 别名: CB-DMB

登记号

• MDL号: MFCD17215951
• PubChem SID: 162248804
• PubChem CID: 11754551

理论计算性质

• Acid pKa: 11.391845
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 4.92374
• LogD (pH = 7.4): 5.15965
• Log P: 5.163715
• 摩尔折射率: 141.5616 cm^3
• 极化性: 47.60831 Å^3
• 极化表面积: 128.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble20 mg/mL
• 外观: solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319
• GHS警示性声明: P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H23Cl2N7O

详细说明

Sigma Aldrich - C5374

Biochem/physiol Actions
CB-DMB is a specific and potent inhibitor of the Na+-Ca2+exchanger (NCX); pan-inhibitor of the NA+-Ca2+exchanger isoforms.