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

• ChemBase编号: 640813
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: c1(nc(cc(n1)C)NCC(n1ncnc1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(NCC(n2cncn2)C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C15H23N7/c1-12-8-14(17-9-13(2)22-11-16-10-18-22)20-15(19-12)21-6-4-3-5-7-21/h8,10-11,13H,3-7,9H2,1-2H3,(H,17,19,20)
• InChIKey: MBYWSMIVYASNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.958843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.076031804
• LogD (pH = 7.4): 1.3445811
• Log P: 1.8451736
• 摩尔折射率: 100.923 cm^3
• 极化性: 32.03502 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.03
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5