(2S)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 368538
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(nc(n1)CNC(=O)[C@H]1NC(=O)CC1)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H23N5O2/c1-12-5-4-6-13-17(12)22-15(23-18(13)24-9-2-3-10-24)11-20-19(26)14-7-8-16(25)21-14/h4-6,14H,2-3,7-11H2,1H3,(H,20,26)(H,21,25)/t14-/m0/s1
• InChIKey: AMVJYOVLPSBCJB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.16343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9283764
• LogD (pH = 7.4): 1.9376458
• Log P: 1.9378346
• 摩尔折射率: 98.9968 cm^3
• 极化性: 38.32174 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -3.23
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4