N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethyl-N-methylpyrimidin-2-amine

• ChemBase编号: 369173
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(noc1C1CCC1)CN(c1ncc(cn1)CC)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C14H19N5O/c1-3-10-7-15-14(16-8-10)19(2)9-12-17-13(20-18-12)11-5-4-6-11/h7-8,11H,3-6,9H2,1-2H3
• InChIKey: RDKNVAOMQOTNJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1079898
• LogD (pH = 7.4): 3.1091661
• Log P: 3.1091812
• 摩尔折射率: 77.9194 cm^3
• 极化性: 28.254847 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.69
• LOG S: -3.49
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5