4-ethyl-5-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 851577
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C15H23N7/c1-4-12-9(2)14(19-15(16)18-12)22-7-5-11(6-8-22)13-17-10(3)20-21-13/h11H,4-8H2,1-3H3,(H2,16,18,19)(H,17,20,21)
• InChIKey: RTAVQVBLBFDQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 10.643847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.92358285
• LogD (pH = 7.4): 2.2089875
• Log P: 2.6266203
• 摩尔折射率: 90.0932 cm^3
• 极化性: 31.88277 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.47
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3