N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 793851
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cnc(nc2)NC)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)16-5-7-18(8-6-16)26-13-17(9-19(26)27)20(28)25(4)12-15-10-23-21(22-3)24-11-15/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H,22,23,24)
• InChIKey: ZZYHOVHADBJVCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.547413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.516963
• LogD (pH = 7.4): 1.5186018
• Log P: 1.5186228
• 摩尔折射率: 110.2412 cm^3
• 极化性: 41.128815 Å^3
• 极化表面积: 78.43 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: 1.38
• LOG S: -3.16
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6