4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 462369
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2n(ncc2)C)CC)cn1)O
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H18N6O2S/c1-4-11(13-5-6-18-22(13)3)20-15(23)10-7-17-14(21-16(10)24)12-8-25-9(2)19-12/h5-8,11H,4H2,1-3H3,(H,20,23)(H,17,21,24)
• InChIKey: VRGDKLUSGWZHIR-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-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(2-methylpyrazol-3-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4353313
• LogD (pH = 7.4): 2.4351625
• Log P: 2.435437
• 摩尔折射率: 116.0163 cm^3
• 极化性: 35.57206 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5