N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 739874
• 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(c2ncccc2C)C2CC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C21H20N4O2/c1-13-6-5-11-22-17(13)18(14-9-10-14)24-20(26)16-12-23-19(25-21(16)27)15-7-3-2-4-8-15/h2-8,11-12,14,18H,9-10H2,1H3,(H,24,26)(H,23,25,27)
• InChIKey: VAPSEGSJANNZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7846155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4407434
• LogD (pH = 7.4): 4.4866066
• Log P: 4.4874086
• 摩尔折射率: 113.0649 cm^3
• 极化性: 39.35353 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: 3.07
• LOG S: -3.15
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5