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

• ChemBase编号: 493272
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2ncc(cc2)CC)C)cn1)O
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C18H19N5O2S/c1-4-12-5-6-13(19-7-12)9-23(3)18(25)14-8-20-16(22-17(14)24)15-10-26-11(2)21-15/h5-8,10H,4,9H2,1-3H3,(H,20,22,24)
• InChIKey: XLYLXQOKUCFKSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.69
• LOG S: -1.18
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): 3.3452146
• LogD (pH = 7.4): 3.3934112
• Log P: 3.3943555
• 摩尔折射率: 110.1524 cm^3
• 极化性: 37.82927 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.582807
• 质子受体: 6
• 质子供体: 1