2,6-dimethyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide

• ChemBase编号: 512597
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)N(CC(C1)NC(=O)c1nc(nc(c1)C)C)CCCc1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-11-18(22-15(2)21-14)20(26)23-17-12-19(25)24(13-17)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: LJQQPWQHIBFOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.197431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8574952
• LogD (pH = 7.4): 1.857607
• Log P: 1.8576084
• 摩尔折射率: 99.6107 cm^3
• 极化性: 37.87757 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.53
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6