2,6-dimethyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoline

• ChemBase编号: 481681
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C23H26N4O/c1-16-5-6-22-20(13-16)21(15-18(3)25-22)23(28)27-10-4-9-26(11-12-27)19-7-8-24-17(2)14-19/h5-8,13-15H,4,9-12H2,1-3H3
• InChIKey: NCPWGRUIFIXDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3325276
• LogD (pH = 7.4): 1.5325279
• Log P: 2.7855818
• 摩尔折射率: 112.3324 cm^3
• 极化性: 43.403614 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2