N-[(4,6-dimethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 361549
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2nc(cc(c2)C)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C18H19N5O2S/c1-10-5-11(2)20-13(6-10)8-23(4)18(25)14-7-19-16(22-17(14)24)15-9-26-12(3)21-15/h5-7,9H,8H2,1-4H3,(H,19,22,24)
• InChIKey: TUEBZNRKGRYXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.582913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8161647
• LogD (pH = 7.4): 3.1674113
• Log P: 3.1748443
• 摩尔折射率: 110.1429 cm^3
• 极化性: 37.754204 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.12
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4