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

• ChemBase编号: 705473
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(N2C(C(=O)NCCn3c(ncc3)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C22H28N6O2/c1-4-30-17-7-8-19-18(14-17)15(2)25-22(26-19)28-11-5-6-20(28)21(29)24-10-13-27-12-9-23-16(27)3/h7-9,12,14,20H,4-6,10-11,13H2,1-3H3,(H,24,29)
• InChIKey: YFFFDMNMYRSOOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.942216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.037763
• LogD (pH = 7.4): 1.8430241
• Log P: 2.0848615
• 摩尔折射率: 115.4494 cm^3
• 极化性: 44.846848 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.81
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5