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

• ChemBase编号: 606491
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2n(ncc2)C)COC)cn1)O
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H18N6O3S/c1-9-19-12(8-26-9)14-17-6-10(16(24)21-14)15(23)20-11(7-25-3)13-4-5-18-22(13)2/h4-6,8,11H,7H2,1-3H3,(H,20,23)(H,17,21,24)
• InChIKey: BVXLJZDKIIMDHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.585892
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.473274
• LogD (pH = 7.4): 1.4731021
• Log P: 1.4733781
• 摩尔折射率: 117.7872 cm^3
• 极化性: 36.30677 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.53
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 6