N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 528626
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(onc1C1CC1)C(Nc1nc(ncc1CC)N)C(C)C
• Canonical SMILES: CCc1cnc(nc1NC(c1onc(n1)C1CC1)C(C)C)N
• InChI: InChI=1S/C15H22N6O/c1-4-9-7-17-15(16)20-12(9)18-11(8(2)3)14-19-13(21-22-14)10-5-6-10/h7-8,10-11H,4-6H2,1-3H3,(H3,16,17,18,20)
• InChIKey: PVBBBLQJBKPTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.075745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1055434
• LogD (pH = 7.4): 3.1300573
• Log P: 3.2874181
• 摩尔折射率: 87.587 cm^3
• 极化性: 31.239355 Å^3
• 极化表面积: 102.75 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: 2
• Log P: 2.1
• LOG S: -3.42
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6