4,6-dimethyl-2-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carbonitrile

• ChemBase编号: 582115
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(c(c(cc(n1)C)C)C#N)NCC1CNCCOC1
• Canonical SMILES: N#Cc1c(C)cc(nc1NCC1CNCCOC1)C
• InChI: InChI=1S/C14H20N4O/c1-10-5-11(2)18-14(13(10)6-15)17-8-12-7-16-3-4-19-9-12/h5,12,16H,3-4,7-9H2,1-2H3,(H,17,18)
• InChIKey: DFPLCDTXXXIPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[(1,4-oxazepan-6-ylmethyl)amino]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.709421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4507396
• LogD (pH = 7.4): -1.308488
• Log P: 0.7945788
• 摩尔折射率: 76.119 cm^3
• 极化性: 28.471573 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.41
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3