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

• ChemBase编号: 562030
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCc1cccnc1N(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H22N4OS/c1-14-18(26-15(2)23-14)20(25)22-12-17-10-7-11-21-19(17)24(3)13-16-8-5-4-6-9-16/h4-11H,12-13H2,1-3H3,(H,22,25)
• InChIKey: HDHLCZSYBMQHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3383756
• LogD (pH = 7.4): 3.0033243
• Log P: 3.0270045
• 摩尔折射率: 105.8682 cm^3
• 极化性: 39.419502 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6