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

• ChemBase编号: 738968
• 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)NC(Cc2cnccc2)C)cn1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)c1csc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C17H17N5O2S/c1-10(6-12-4-3-5-18-7-12)20-16(23)13-8-19-15(22-17(13)24)14-9-25-11(2)21-14/h3-5,7-10H,6H2,1-2H3,(H,20,23)(H,19,22,24)
• InChIKey: APFPUVYQMFVASC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.593714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.673115
• LogD (pH = 7.4): 2.7628052
• Log P: 2.7644062
• 摩尔折射率: 105.3095 cm^3
• 极化性: 36.071117 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.39
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5