4-methyl-2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinoline

• ChemBase编号: 446232
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H24N4/c1-16-14-21(23-20-7-4-3-6-19(16)20)25-11-5-10-24(12-13-25)18-8-9-22-17(2)15-18/h3-4,6-9,14-15H,5,10-13H2,1-2H3
• InChIKey: NODROZRDGBIDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinoline
• IUPAC传统名: 4-methyl-2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinoline
• 别名: 4-methyl-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5490984
• LogD (pH = 7.4): 2.7428093
• Log P: 4.0587206
• 摩尔折射率: 103.6112 cm^3
• 极化性: 39.976532 Å^3
• 极化表面积: 32.26 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.08
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2