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

• ChemBase编号: 517335
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1nc(ncc1)C(C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H24N6/c1-11(2)15-16-7-6-13(18-15)8-20(5)9-14-19-17-10-21(14)12(3)4/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: ODYICHVYNDFAJW-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-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl][(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-(2-isopropyl-4-pyrimidinyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3897852
• LogD (pH = 7.4): 1.4512259
• Log P: 1.4520682
• 摩尔折射率: 85.7433 cm^3
• 极化性: 32.004555 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.11
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6