N6-cyclopropyl-N4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N4-methylpyrimidine-2,4,6-triamine

• ChemBase编号: 643916
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1c(onc1CCN(c1nc(nc(c1)NC1CC1)N)C)C1CC1
• Canonical SMILES: Nc1nc(NC2CC2)cc(n1)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C15H21N7O/c1-22(7-6-11-18-14(23-21-11)9-2-3-9)13-8-12(17-10-4-5-10)19-15(16)20-13/h8-10H,2-7H2,1H3,(H3,16,17,19,20)
• InChIKey: DPHJOWOLULIPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N4-methylpyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N4-methylpyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N~4~-methylpyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.055954
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0033101
• LogD (pH = 7.4): 2.2737792
• Log P: 2.42411
• 摩尔折射率: 91.108 cm^3
• 极化性: 31.677309 Å^3
• 极化表面积: 105.99 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: 2
• Log P: 1.68
• LOG S: -2.93
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 7