N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 760741
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(C(=O)N(Cc2cnc(nc2)NC)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)8-21-10-13(5-14(21)22)15(23)20(4)9-12-6-18-16(17-3)19-7-12/h6-7,11,13H,5,8-10H2,1-4H3,(H,17,18,19)
• InChIKey: DHDLXFNSTMZIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14170147
• LogD (pH = 7.4): -0.1400626
• Log P: -0.14004166
• 摩尔折射率: 90.017 cm^3
• 极化性: 33.491188 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: 1.57
• LOG S: -2.87
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6