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

• ChemBase编号: 387826
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(c(C(=O)NC(C2CC2)c2ccc(cc2)OC)cnc1c1cnccc1)O
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-28-16-8-6-14(7-9-16)18(13-4-5-13)24-20(26)17-12-23-19(25-21(17)27)15-3-2-10-22-11-15/h2-3,6-13,18H,4-5H2,1H3,(H,24,26)(H,23,25,27)
• InChIKey: RXYZYQLCCZHPDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.747293
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5104246
• LogD (pH = 7.4): 3.5181136
• Log P: 3.518406
• 摩尔折射率: 114.934 cm^3
• 极化性: 40.115078 Å^3
• 极化表面积: 97.23 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: 2
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6