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

• ChemBase编号: 607107
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(C(=O)NC(c2nc(sc2)C)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C18H18N4O3S/c1-11(15-10-26-12(2)21-15)20-17(23)14-8-19-16(22-18(14)24)9-25-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,20,23)(H,19,22,24)
• InChIKey: ZMICOZJCSMWWKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.56333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.253805
• LogD (pH = 7.4): 3.2543721
• Log P: 3.2546723
• 摩尔折射率: 97.8117 cm^3
• 极化性: 36.963295 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6