N-cyclohexyl-3-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]propanamide

• ChemBase编号: 731698
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(c(C(=O)NCCC(=O)NC2CCCCC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-17(23-15-9-5-2-6-10-15)11-12-21-19(26)16-13-22-18(24-20(16)27)14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,21,26)(H,23,25)(H,22,24,27)
• InChIKey: WCGLBQDJUSXWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(4-hydroxy-2-phenylpyrimidin-5-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792806
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2633781
• LogD (pH = 7.4): 3.263211
• Log P: 3.2633817
• 摩尔折射率: 112.92 cm^3
• 极化性: 39.32108 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6