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

• ChemBase编号: 722248
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(c(sc1CCC)CNC(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C18H19N5OS/c1-3-4-16-23-12(2)15(25-16)11-22-18(24)14-9-20-17(21-10-14)13-5-7-19-8-6-13/h5-10H,3-4,11H2,1-2H3,(H,22,24)
• InChIKey: NERPZIWERMSUGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.962913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1359475
• LogD (pH = 7.4): 2.1390672
• Log P: 2.139108
• 摩尔折射率: 107.8168 cm^3
• 极化性: 37.17432 Å^3
• 极化表面积: 80.66 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: 1
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6