4-hydroxy-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 512490
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: n1c(c(C(=O)NCc2c(n3cncc3)cccc2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C19H15N5O2S/c25-18(14-11-21-17(23-19(14)26)16-6-3-9-27-16)22-10-13-4-1-2-5-15(13)24-8-7-20-12-24/h1-9,11-12H,10H2,(H,22,25)(H,21,23,26)
• InChIKey: UZYAMDFHZVINQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[2-(imidazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1H-imidazol-1-yl)benzyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9057653
• LogD (pH = 7.4): 3.438645
• Log P: 3.4750915
• 摩尔折射率: 123.8538 cm^3
• 极化性: 39.457146 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5