1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 634561
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(nc([nH]n1)C)C(NC1CCN(c2nc(ncc2CC)C)CC1)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NC(c1n[nH]c(n1)C)C)C
• InChI: InChI=1S/C17H27N7/c1-5-14-10-18-12(3)21-17(14)24-8-6-15(7-9-24)19-11(2)16-20-13(4)22-23-16/h10-11,15,19H,5-9H2,1-4H3,(H,20,22,23)
• InChIKey: AYQHBROKALAXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.041131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.072602965
• LogD (pH = 7.4): 2.167942
• Log P: 2.37584
• 摩尔折射率: 97.8068 cm^3
• 极化性: 36.017536 Å^3
• 极化表面积: 82.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.38
• 极化表面积: 82.62 Å^2