4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzene-1-carboximidamide

• ChemBase编号: 5443
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: Cc1cccc(c1)C(=O)c1ccnc(NCc2ccc(cc2)C(=N)N)c1
• Canonical SMILES: Cc1cccc(c1)C(=O)c1ccnc(c1)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)
• InChIKey: MBJYEMUMDMGQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzene-1-carboximidamide
• IUPAC传统名: 4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzenecarboximidamide
• 别名: 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE

登记号

• PubChem SID: 160968871; 99444280
• PubChem CID: 17758361

理论计算性质

JChem

• Acid pKa: 19.32446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97455126
• LogD (pH = 7.4): 1.0335659
• Log P: 3.440525
• 摩尔折射率: 116.3102 cm^3
• 极化性: 39.12112 Å^3
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.12
• LOG S: -4.79
• 溶解度: 5.61e-03 g/l

详细说明

DrugBank - DB07809

Drug information: experimental