N4-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylpyrimidine-4,6-diamine

• ChemBase编号: 447522
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(onc1CCNc1nc(nc(c1)N)C)C1CCC1
• Canonical SMILES: Nc1cc(NCCc2noc(n2)C2CCC2)nc(n1)C
• InChI: InChI=1S/C13H18N6O/c1-8-16-10(14)7-12(17-8)15-6-5-11-18-13(20-19-11)9-3-2-4-9/h7,9H,2-6H2,1H3,(H3,14,15,16,17)
• InChIKey: MNDSFULHOBAWAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19781949
• LogD (pH = 7.4): 1.0663834
• Log P: 2.1391995
• 摩尔折射率: 78.7476 cm^3
• 极化性: 27.499325 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.02
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5