2,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 572653
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCc1cccnc1N(CCc1ccccn1)C)C
• InChI: InChI=1S/C20H23N5OS/c1-14-18(27-15(2)24-14)20(26)23-13-16-7-6-11-22-19(16)25(3)12-9-17-8-4-5-10-21-17/h4-8,10-11H,9,12-13H2,1-3H3,(H,23,26)
• InChIKey: YABNSFBGBKLJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.875048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1628743
• LogD (pH = 7.4): 2.0974083
• Log P: 2.1278167
• 摩尔折射率: 107.8885 cm^3
• 极化性: 40.298424 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.03
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7