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

• ChemBase编号: 621844
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cnc(nc2)N)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)15-4-6-17(7-5-15)25-12-16(8-18(25)26)19(27)24(3)11-14-9-22-20(21)23-10-14/h4-7,9-10,13,16H,8,11-12H2,1-3H3,(H2,21,22,23)
• InChIKey: GVKHDUCCEHRODR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.571201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2145293
• LogD (pH = 7.4): 1.2168885
• Log P: 1.2169187
• 摩尔折射率: 104.7478 cm^3
• 极化性: 39.29039 Å^3
• 极化表面积: 92.42 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: 0.95
• LOG S: -2.69
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5