5-chloro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 729425
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: c1(sc(cc1)Cl)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H19ClN4OS/c1-24(12-9-15-6-2-3-10-21-15)18-14(5-4-11-22-18)13-23-19(25)16-7-8-17(20)26-16/h2-8,10-11H,9,12-13H2,1H3,(H,23,25)
• InChIKey: ZBRJMCDDIMXLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.56126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8002226
• LogD (pH = 7.4): 3.7346642
• Log P: 3.7650716
• 摩尔折射率: 104.7184 cm^3
• 极化性: 39.596226 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7