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

• ChemBase编号: 793796
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC2CN(C(=O)CC2)C)cn1)O
• Canonical SMILES: O=C1CCC(CN1C)NC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C15H17N5O3S/c1-8-17-11(7-24-8)13-16-5-10(15(23)19-13)14(22)18-9-3-4-12(21)20(2)6-9/h5,7,9H,3-4,6H2,1-2H3,(H,18,22)(H,16,19,23)
• InChIKey: QHSYWYBZEKOBPO-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-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(1-methyl-6-oxopiperidin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-methyl-6-oxopiperidin-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.59239
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1432399
• LogD (pH = 7.4): 1.1429727
• Log P: 1.1432433
• 摩尔折射率: 98.5358 cm^3
• 极化性: 33.465073 Å^3
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.86
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 3