methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 671156
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H21N7/c1-13(2)24-12-21-22-16(24)11-23(3)10-14-8-19-17(20-9-14)15-6-4-5-7-18-15/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: IRBSHTNSBAKSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.84444654
• LogD (pH = 7.4): 1.0995628
• Log P: 1.1040118
• 摩尔折射率: 105.3219 cm^3
• 极化性: 35.945873 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.71
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6