6-methyl-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 852626
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n12c(nnc1CCCCC2)CNc1c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C15H18N6/c1-11-6-7-12(9-16)15(18-11)17-10-14-20-19-13-5-3-2-4-8-21(13)14/h6-7H,2-5,8,10H2,1H3,(H,17,18)
• InChIKey: MQTALNFPHITYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyridine-3-carbonitrile
• 别名: 6-methyl-2-[(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.437688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98516804
• LogD (pH = 7.4): 0.99178934
• Log P: 0.9918744
• 摩尔折射率: 83.2668 cm^3
• 极化性: 29.865921 Å^3
• 极化表面积: 79.42 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: 1
• Log P: 0.83
• LOG S: -2.23
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 3