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

• ChemBase编号: 760212
• 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(C(c2ccncc2)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-10(12-4-6-18-7-5-12)22(3)17(24)13-8-19-15(21-16(13)23)14-9-25-11(2)20-14/h4-10H,1-3H3,(H,19,21,23)
• InChIKey: ABGSAIHMFFOLKA-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-[1-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(1-pyridin-4-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.581338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.616569
• LogD (pH = 7.4): 2.7237802
• Log P: 2.7256935
• 摩尔折射率: 105.4512 cm^3
• 极化性: 36.068478 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: 0.05
• LOG S: -1.84
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4