4-{[(2-cyclohexylpyrimidin-5-yl)methyl]amino}-1-phenylpyrrolidin-2-one

• ChemBase编号: 327213
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CC(C1)NCc1cnc(nc1)C1CCCCC1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NCc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H26N4O/c26-20-11-18(15-25(20)19-9-5-2-6-10-19)22-12-16-13-23-21(24-14-16)17-7-3-1-4-8-17/h2,5-6,9-10,13-14,17-18,22H,1,3-4,7-8,11-12,15H2
• InChIKey: PZUGTZVCNQWOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-cyclohexylpyrimidin-5-yl)methyl]amino}-1-phenylpyrrolidin-2-one
• IUPAC传统名: 4-{[(2-cyclohexylpyrimidin-5-yl)methyl]amino}-1-phenylpyrrolidin-2-one
• 别名: 4-{[(2-cyclohexyl-5-pyrimidinyl)methyl]amino}-1-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.94359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63732386
• LogD (pH = 7.4): 2.374882
• Log P: 2.987644
• 摩尔折射率: 101.6753 cm^3
• 极化性: 39.57718 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5