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

• ChemBase编号: 651928
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n12c(nnc1CCCCC2)CNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: C1CCn2c(CC1)nnc2CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H24N6/c1-2-8-21-27-28-22(29(21)11-5-1)16-24-13-17-14-25-23(26-15-17)20-10-9-18-6-3-4-7-19(18)12-20/h3-4,6-7,9-10,12,14-15,24H,1-2,5,8,11,13,16H2
• InChIKey: ZEOTXVNMCFPDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• IUPAC传统名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• 别名: 1-[2-(2-naphthyl)pyrimidin-5-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9979737
• LogD (pH = 7.4): 2.9905906
• Log P: 3.0426965
• 摩尔折射率: 126.3769 cm^3
• 极化性: 45.429626 Å^3
• 极化表面积: 68.52 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: 1.51
• LOG S: -2.29
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5