4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 469640
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c([nH]nc1C)C1CN(C(=O)c2nc(nc(c2)CC(C)C)N)CCC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C17H25N7O/c1-10(2)7-13-8-14(21-17(18)20-13)16(25)24-6-4-5-12(9-24)15-19-11(3)22-23-15/h8,10,12H,4-7,9H2,1-3H3,(H2,18,20,21)(H,19,22,23)
• InChIKey: QZCXPUJKXFAPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-isobutyl-6-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.075895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8073071
• LogD (pH = 7.4): 1.7992874
• Log P: 1.8081031
• 摩尔折射率: 97.8053 cm^3
• 极化性: 35.60573 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.42
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4