1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 357636
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(N2C(C(=O)N(Cc3n(ccn3)CC)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C23H30N6O2/c1-5-28-13-11-24-21(28)15-27(4)22(30)20-8-7-12-29(20)23-25-16(3)18-14-17(31-6-2)9-10-19(18)26-23/h9-11,13-14,20H,5-8,12,15H2,1-4H3
• InChIKey: FZSOBIIPLRDUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylprolinamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.5210686
• Log P: 2.5381994
• 摩尔折射率: 120.5046 cm^3
• 极化性: 46.68335 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.981804
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9683896

Provided by Chembridge

• Log P: 3.36
• LOG S: -4.16
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0