2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 339045
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1c(CC(=O)NCc2c(N(CCc3ncccc3)C)nccc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H23N5OS/c1-15-24-18(14-27-15)12-19(26)23-13-16-6-5-10-22-20(16)25(2)11-8-17-7-3-4-9-21-17/h3-7,9-10,14H,8,11-13H2,1-2H3,(H,23,26)
• InChIKey: FMGWKQIXXNMCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.851815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.263765
• LogD (pH = 7.4): 2.1995943
• Log P: 2.230023
• 摩尔折射率: 107.1923 cm^3
• 极化性: 40.574615 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.57
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8