N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 770030
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(cc(n1)C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-13(2)16-5-7-18(8-6-16)25-12-17(10-20(25)26)21(27)22-11-19-23-14(3)9-15(4)24-19/h5-9,13,17H,10-12H2,1-4H3,(H,22,27)
• InChIKey: DCUHMELQEYROEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.893158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0722218
• LogD (pH = 7.4): 2.0725193
• Log P: 2.0725243
• 摩尔折射率: 103.8984 cm^3
• 极化性: 39.831146 Å^3
• 极化表面积: 75.19 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: 2.1
• LOG S: -3.67
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5