1,3,5-trimethyl-7-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-3,7-diazabicyclo[3.3.1]nonane

• ChemBase编号: 497158
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(ncnn1C)c1nc(N2CC3(CC(C2)(CN(C3)C)C)C)ncc1
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2)C)c1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C17H25N7/c1-16-7-17(2,9-22(3)8-16)11-24(10-16)15-18-6-5-13(21-15)14-19-12-20-23(14)4/h5-6,12H,7-11H2,1-4H3
• InChIKey: VJDYLESVYINEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-7-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-3,7-diazabicyclo[3.3.1]nonane
• IUPAC传统名: 1,3,5-trimethyl-7-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3,7-diazabicyclo[3.3.1]nonane
• 别名: 1,3,5-trimethyl-7-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-3,7-diazabicyclo[3.3.1]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0157198
• LogD (pH = 7.4): 0.697661
• Log P: 1.9906211
• 摩尔折射率: 116.8003 cm^3
• 极化性: 36.13084 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.05
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2