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

• ChemBase编号: 635906
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(nc(nc(c1C)C)N)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Nc1nc(C)c(c(n1)N1CCCC(C1)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C14H21N7/c1-8-9(2)16-14(15)18-13(8)21-6-4-5-11(7-21)12-17-10(3)19-20-12/h11H,4-7H2,1-3H3,(H2,15,16,18)(H,17,19,20)
• InChIKey: SMWUECAYUABQLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.424975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36724612
• LogD (pH = 7.4): 1.6009649
• Log P: 2.12359
• 摩尔折射率: 85.3123 cm^3
• 极化性: 30.047441 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.95
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 2