4-hydroxy-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 318124
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(c(C(=O)NCC2(CC2)COc2ccccc2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCC1(COc2ccccc2)CC1
• InChI: InChI=1S/C21H20N4O3/c26-19(16-12-23-18(25-20(16)27)17-8-4-5-11-22-17)24-13-21(9-10-21)14-28-15-6-2-1-3-7-15/h1-8,11-12H,9-10,13-14H2,(H,24,26)(H,23,25,27)
• InChIKey: ZQJWADHUFJNMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7791193
• LogD (pH = 7.4): 3.7789018
• Log P: 3.779155
• 摩尔折射率: 114.2487 cm^3
• 极化性: 40.127045 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7