6-ethoxy-2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline

• ChemBase编号: 323416
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(c2nc(c3c(n2)ccc(c3)OCC)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C24H34N6O/c1-6-30-19(5)22(18(4)27-30)16-28-11-8-12-29(14-13-28)24-25-17(3)21-15-20(31-7-2)9-10-23(21)26-24/h9-10,15H,6-8,11-14,16H2,1-5H3
• InChIKey: UNHULIQHZZDHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline
• IUPAC传统名: 6-ethoxy-2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline
• 别名: 6-ethoxy-2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5279411
• LogD (pH = 7.4): 2.3010077
• Log P: 3.2895513
• 摩尔折射率: 137.8997 cm^3
• 极化性: 48.689407 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.17
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3