4,6-dimethyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 523988
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(=O)NCCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCNC(=O)C1)C
• InChI: InChI=1S/C13H16N4O/c1-9-6-10(2)16-13(11(9)7-14)17-5-3-4-15-12(18)8-17/h6H,3-5,8H2,1-2H3,(H,15,18)
• InChIKey: PKYGCDSZQDAFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-(3-oxo-1,4-diazepan-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.036216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70437276
• LogD (pH = 7.4): 0.7416166
• Log P: 0.74211407
• 摩尔折射率: 69.6974 cm^3
• 极化性: 25.631187 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.35
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 1