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

• ChemBase编号: 518621
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(N2CCN(CCC2)C)c(CNc2c(C#N)cccn2)cccn1
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C18H22N6/c1-23-9-4-10-24(12-11-23)18-16(6-3-8-21-18)14-22-17-15(13-19)5-2-7-20-17/h2-3,5-8H,4,9-12,14H2,1H3,(H,20,22)
• InChIKey: NOEIBFMDPXKGSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.891624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1239432
• LogD (pH = 7.4): 0.7295447
• Log P: 1.7952867
• 摩尔折射率: 98.2433 cm^3
• 极化性: 35.923378 Å^3
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.26
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 4