7-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 595457
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(n2c(cc1N1CCC3(CC(CN(C3)C)c3ccccc3)CC1)nnc2)N
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)c1nc(N)n2c(c1)nnc2)c1ccccc1
• InChI: InChI=1S/C21H27N7/c1-26-13-17(16-5-3-2-4-6-16)12-21(14-26)7-9-27(10-8-21)18-11-19-25-23-15-28(19)20(22)24-18/h2-6,11,15,17H,7-10,12-14H2,1H3,(H2,22,24)
• InChIKey: MDISCRBIOPHCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9395745
• LogD (pH = 7.4): -0.7032153
• Log P: 1.4937893
• 摩尔折射率: 115.3676 cm^3
• 极化性: 41.794277 Å^3
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.28
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 2