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

• ChemBase编号: 379359
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N(Cc2n(ccn2)CC)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N(Cc1nccn1CC)C
• InChI: InChI=1S/C24H34N6O/c1-5-29-15-12-25-23(29)17-28(4)19-8-7-13-30(14-11-19)24-26-18(3)21-16-20(31-6-2)9-10-22(21)27-24/h9-10,12,15-16,19H,5-8,11,13-14,17H2,1-4H3
• InChIKey: NSQRSSLTRYBBHA-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-methylazepan-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylazepan-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.112945
• LogD (pH = 7.4): 2.7946498
• Log P: 3.3462217
• 摩尔折射率: 125.6138 cm^3
• 极化性: 48.859005 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 4.17
• LOG S: -5.7
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4