2-[4-(dimethylamino)azepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 594150
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(N(C)C)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C16H24N4/c1-12-10-13(2)18-16(15(12)11-17)20-8-5-6-14(7-9-20)19(3)4/h10,14H,5-9H2,1-4H3
• InChIKey: WRDASIWEFMTLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)azepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(dimethylamino)azepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[4-(dimethylamino)-1-azepanyl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9922455
• LogD (pH = 7.4): 0.046073105
• Log P: 2.5031314
• 摩尔折射率: 84.0932 cm^3
• 极化性: 31.466267 Å^3
• 极化表面积: 43.16 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: 2.45
• LOG S: -2.54
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 2