3-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 735929
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(nc(cc(n1)C)NCCC(=O)Nc1nccs1)c1cnccc1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N6OS/c1-11-9-13(21-15(20-11)12-3-2-5-17-10-12)18-6-4-14(23)22-16-19-7-8-24-16/h2-3,5,7-10H,4,6H2,1H3,(H,18,20,21)(H,19,22,23)
• InChIKey: RMBHFOCTJUVIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.768853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4837205
• LogD (pH = 7.4): 2.011528
• Log P: 2.0251212
• 摩尔折射率: 104.8183 cm^3
• 极化性: 34.94141 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.47
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6