6-ethyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 548374
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nc(cc(n1)CC)NCCc1n(cnn1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(NCCc2nncn2CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H25N7O/c1-3-13-11-14(17-6-5-15-21-18-12-22(15)4-2)20-16(19-13)23-7-9-24-10-8-23/h11-12H,3-10H2,1-2H3,(H,17,19,20)
• InChIKey: KSUZTWACXOQPPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6397567
• LogD (pH = 7.4): 0.67943513
• Log P: 1.0534213
• 摩尔折射率: 97.3524 cm^3
• 极化性: 34.519154 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.57
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7