2-amino-N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 360207
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1c(onc1CCNC(=O)c1c(nc(nc1)N)C)C1CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H18N6O2/c1-8-10(7-17-14(15)18-8)12(21)16-6-5-11-19-13(22-20-11)9-3-2-4-9/h7,9H,2-6H2,1H3,(H,16,21)(H2,15,17,18)
• InChIKey: OLCUZRJDNJHQRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.126897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6087359
• LogD (pH = 7.4): 0.6107597
• Log P: 0.6107856
• 摩尔折射率: 81.815 cm^3
• 极化性: 29.331491 Å^3
• 极化表面积: 119.82 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: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.89
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 5