1-(6-ethoxy-4-methylquinazolin-2-yl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]azepan-4-amine

• ChemBase编号: 377180
• 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(CCn2nccc2)CC)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N(CCn1cccn1)CC
• InChI: InChI=1S/C24H34N6O/c1-4-28(16-17-30-14-7-12-25-30)20-8-6-13-29(15-11-20)24-26-19(3)22-18-21(31-5-2)9-10-23(22)27-24/h7,9-10,12,14,18,20H,4-6,8,11,13,15-17H2,1-3H3
• InChIKey: LAVFMALZYUUUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]azepan-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]azepan-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19294225
• LogD (pH = 7.4): 1.3321587
• Log P: 3.672957
• 摩尔折射率: 136.8151 cm^3
• 极化性: 48.85555 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.58
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5