4-hydroxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 468366
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(c(C(=O)NCc2sc(nc2C)CCC)cnc1c1ncccc1)O
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C18H19N5O2S/c1-3-6-15-22-11(2)14(26-15)10-21-17(24)12-9-20-16(23-18(12)25)13-7-4-5-8-19-13/h4-5,7-9H,3,6,10H2,1-2H3,(H,21,24)(H,20,23,25)
• InChIKey: JWSPKCJIEHPFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.613839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.521902
• LogD (pH = 7.4): 3.5228724
• Log P: 3.5231457
• 摩尔折射率: 109.7392 cm^3
• 极化性: 37.81417 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6