N-{4-[4-({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide

• ChemBase编号: 667365
• 分子式: C24H24N6OS2
• 平均质量: 476.61696
• 单一同位素质量: 476.14530142
• SMILES: c1(nc(cs1)CNC1CCN(c2ccc(NC(=O)c3nccnc3)cc2)CC1)c1sccc1
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C24H24N6OS2/c31-23(21-15-25-9-10-26-21)28-18-3-5-20(6-4-18)30-11-7-17(8-12-30)27-14-19-16-33-24(29-19)22-2-1-13-32-22/h1-6,9-10,13,15-17,27H,7-8,11-12,14H2,(H,28,31)
• InChIKey: QYJQCBGJNLCZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{4-[4-({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• 别名: N-{4-[4-({[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)-1-piperidinyl]phenyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.156754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33898658
• LogD (pH = 7.4): 2.0566292
• Log P: 3.0340943
• 摩尔折射率: 142.781 cm^3
• 极化性: 50.46153 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -6.1
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7