1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 348475
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(N2CCC(NCc3n(cnn3)CCC)CC2)nc(cc(n1)C)C
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H27N7/c1-4-7-24-12-19-22-16(24)11-18-15-5-8-23(9-6-15)17-20-13(2)10-14(3)21-17/h10,12,15,18H,4-9,11H2,1-3H3
• InChIKey: BIISDAJNOOPAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.769426
• LogD (pH = 7.4): 0.048268188
• Log P: 0.56478816
• 摩尔折射率: 97.7162 cm^3
• 极化性: 36.02705 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.21
• LOG S: -2.48
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6