4-cyclobutyl-N,6-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 628376
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(Cc1nonc1C)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C14H19N5O/c1-9-7-12(11-5-4-6-11)16-14(15-9)19(3)8-13-10(2)17-20-18-13/h7,11H,4-6,8H2,1-3H3
• InChIKey: KJDCGHOZBRJIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N,6-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N,6-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-N,6-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7948261
• LogD (pH = 7.4): 1.8490922
• Log P: 1.849831
• 摩尔折射率: 77.3326 cm^3
• 极化性: 28.182272 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.48
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4