[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine

• ChemBase编号: 564540
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(nnc1CCCCC2)CNCc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H24N6/c1-12-7-8-14-18(13(12)2)21-15(20-14)10-19-11-17-23-22-16-6-4-3-5-9-24(16)17/h7-8,19H,3-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: JZGRYBCYPQMGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.079121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3970183
• LogD (pH = 7.4): 2.0782177
• Log P: 2.099461
• 摩尔折射率: 96.1712 cm^3
• 极化性: 37.234024 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.07
• LOG S: -1.47
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4