N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 459109
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nc2c(C(NC(=O)CCN3C(=O)CCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCN1CCCC1=O
• InChI: InChI=1S/C17H25N5O2/c1-21(2)17-18-11-12-13(5-3-6-14(12)20-17)19-15(23)8-10-22-9-4-7-16(22)24/h11,13H,3-10H2,1-2H3,(H,19,23)
• InChIKey: WAQJZYNNWRZTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.121802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21912566
• LogD (pH = 7.4): 0.22620669
• Log P: 0.22629777
• 摩尔折射率: 92.067 cm^3
• 极化性: 34.53011 Å^3
• 极化表面积: 78.43 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: 0.46
• LOG S: -2.7
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4