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

• ChemBase编号: 660494
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CC(n1cnnc1CN(Cc1cnc(nc1)C1CCCCC1)C)C
• InChI: InChI=1S/C18H28N6/c1-14(2)24-13-21-22-17(24)12-23(3)11-15-9-19-18(20-10-15)16-7-5-4-6-8-16/h9-10,13-14,16H,4-8,11-12H2,1-3H3
• InChIKey: XHHGAKMEAXEPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(2-cyclohexyl-5-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): 1.7974153
• LogD (pH = 7.4): 2.0781784
• Log P: 2.083241
• 摩尔折射率: 98.2663 cm^3
• 极化性: 36.799767 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: 2.13
• LOG S: -2.41
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6