N4-methyl-N4-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine

• ChemBase编号: 713261
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nc(cc(n1)N)N(CCc1nc(on1)C(C)C)C)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H25N7O/c1-11(2)15-19-13(21-24-15)6-9-22(3)14-10-12(17)18-16(20-14)23-7-4-5-8-23/h10-11H,4-9H2,1-3H3,(H2,17,18,20)
• InChIKey: VROQBUXINJQQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• IUPAC传统名: N4-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N4-methyl-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2136745
• LogD (pH = 7.4): 3.3790398
• Log P: 3.4796255
• 摩尔折射率: 97.4748 cm^3
• 极化性: 34.223946 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.78
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6