2-methoxy-4-({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 332514
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(nccc1NCc1c(N2CCN(CCC2)C)nccc1)OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C19H24N6O/c1-24-9-4-10-25(12-11-24)18-15(5-3-7-21-18)14-23-17-6-8-22-19(26-2)16(17)13-20/h3,5-8H,4,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: FAHUWBCGWARQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• 别名: 2-methoxy-4-({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}amino)nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2828811
• LogD (pH = 7.4): 0.5717991
• Log P: 1.6376153
• 摩尔折射率: 104.7065 cm^3
• 极化性: 38.443626 Å^3
• 极化表面积: 77.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.08
• 极化表面积: 77.31 Å^2
• 可自由旋转的化学键: 5