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

• ChemBase编号: 690686
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2c(nccc2)OCC)cn1)O
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H17N5O3S/c1-3-25-17-11(5-4-6-18-17)7-20-15(23)12-8-19-14(22-16(12)24)13-9-26-10(2)21-13/h4-6,8-9H,3,7H2,1-2H3,(H,20,23)(H,19,22,24)
• InChIKey: JNHGEBBDVZDJMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.586646
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8590658
• LogD (pH = 7.4): 2.859405
• Log P: 2.859687
• 摩尔折射率: 107.661 cm^3
• 极化性: 36.783203 Å^3
• 极化表面积: 110.12 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: 1.91
• LOG S: -3.54
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 6