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

• ChemBase编号: 777159
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(CCc2ncccc2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C17H17N5O2S/c1-11-20-14(10-25-11)15-19-9-13(16(23)21-15)17(24)22(2)8-6-12-5-3-4-7-18-12/h3-5,7,9-10H,6,8H2,1-2H3,(H,19,21,23)
• InChIKey: XHZLGABKELQBAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6208405
• LogD (pH = 7.4): 2.664219
• Log P: 2.6650898
• 摩尔折射率: 105.2096 cm^3
• 极化性: 36.071537 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.9
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5