4-hydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 429520
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1c(c(C(=O)NCc2cc(no2)CC(C)C)cnc1c1sccc1)O
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1cnc(nc1O)c1cccs1)C
• InChI: InChI=1S/C17H18N4O3S/c1-10(2)6-11-7-12(24-21-11)8-19-16(22)13-9-18-15(20-17(13)23)14-4-3-5-25-14/h3-5,7,9-10H,6,8H2,1-2H3,(H,19,22)(H,18,20,23)
• InChIKey: CYYULIHMYXPSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3-isobutylisoxazol-5-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.661605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6904144
• LogD (pH = 7.4): 3.69019
• Log P: 3.6904204
• 摩尔折射率: 105.5929 cm^3
• 极化性: 35.69937 Å^3
• 极化表面积: 101.14 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: 2.72
• LOG S: -4.14
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6