N-cyclopropyl-4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 585310
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C(=O)(c1c(nc(nc1)c1ncccc1)O)N(C1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cnc(nc1O)c1ccccn1)C1CC1
• InChI: InChI=1S/C21H20N4O3/c1-28-16-6-4-5-14(11-16)13-25(15-8-9-15)21(27)17-12-23-19(24-20(17)26)18-7-2-3-10-22-18/h2-7,10-12,15H,8-9,13H2,1H3,(H,23,24,26)
• InChIKey: PXWNWEYHKOCRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-hydroxy-N-(3-methoxybenzyl)-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.606026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7626843
• LogD (pH = 7.4): 3.762457
• Log P: 3.7627199
• 摩尔折射率: 115.0577 cm^3
• 极化性: 40.12213 Å^3
• 极化表面积: 88.44 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: 1
• Log P: 1.51
• LOG S: -3.23
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6