1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidine-3-carbonitrile

• ChemBase编号: 672576
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H20N4/c1-11-8-14(13-5-2-6-13)18-15(17-11)19-7-3-4-12(9-16)10-19/h8,12-13H,2-7,10H2,1H3
• InChIKey: OSIXHOGHAOJJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidine-3-carbonitrile
• IUPAC传统名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidine-3-carbonitrile
• 别名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6100621
• LogD (pH = 7.4): 2.6106303
• Log P: 2.6106374
• 摩尔折射率: 75.4873 cm^3
• 极化性: 28.157307 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.72
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 2