2-cyclopropyl-4-hydroxy-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 856338
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c(c(C(=O)NC(c2c(C)cccc2)c2ccncc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C21H20N4O2/c1-13-4-2-3-5-16(13)18(14-8-10-22-11-9-14)24-20(26)17-12-23-19(15-6-7-15)25-21(17)27/h2-5,8-12,15,18H,6-7H2,1H3,(H,24,26)(H,23,25,27)
• InChIKey: PSDVMLHMYSVUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.951379
• LogD (pH = 7.4): 4.0568123
• Log P: 4.058536
• 摩尔折射率: 102.7951 cm^3
• 极化性: 38.591167 Å^3
• 极化表面积: 88.0 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: 2.88
• LOG S: -2.99
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5