4-hydroxy-2-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 515173
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(c(C(=O)NCC2(CC2)Cn2nccc2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H19N5O2/c25-17(21-12-19(7-8-19)13-24-10-4-9-22-24)15-11-20-16(23-18(15)26)14-5-2-1-3-6-14/h1-6,9-11H,7-8,12-13H2,(H,21,25)(H,20,23,26)
• InChIKey: VWTXKSHSZUDLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-phenyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1644819
• LogD (pH = 7.4): 3.1644475
• Log P: 3.16462
• 摩尔折射率: 119.2178 cm^3
• 极化性: 37.144936 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.39
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6