N-ethyl-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 357544
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(N2C(C(=O)NCC)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: CCNC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)OC
• InChI: InChI=1S/C17H22N4O2/c1-4-18-16(22)15-6-5-9-21(15)17-19-11(2)13-10-12(23-3)7-8-14(13)20-17/h7-8,10,15H,4-6,9H2,1-3H3,(H,18,22)
• InChIKey: HKLPGMACVOYZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-ethyl-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-ethyl-1-(6-methoxy-4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 15.057401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.019242
• LogD (pH = 7.4): 2.054402
• Log P: 2.05487
• 摩尔折射率: 89.0682 cm^3
• 极化性: 34.831978 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.85
• LOG S: -4.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2