1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 570151
• 分子式: C25H27N7O2
• 平均质量: 457.52758
• 单一同位素质量: 457.22262314
• SMILES: c1(N2C(C(=O)NCc3c(n4ncnc4)cccc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C25H27N7O2/c1-3-34-19-10-11-21-20(13-19)17(2)29-25(30-21)31-12-6-9-23(31)24(33)27-14-18-7-4-5-8-22(18)32-16-26-15-28-32/h4-5,7-8,10-11,13,15-16,23H,3,6,9,12,14H2,1-2H3,(H,27,33)
• InChIKey: ULNXIZSGAOLLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.703439
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1431446
• LogD (pH = 7.4): 3.178176
• Log P: 3.1786418
• 摩尔折射率: 131.2166 cm^3
• 极化性: 50.61982 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.24
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5