3-(3,3,5,5-tetramethylcyclohexyl)-3,4-dihydropteridin-4-one

• ChemBase编号: 543064
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(=O)c2c(nc1)nccn2)C1CC(CC(C1)(C)C)(C)C
• Canonical SMILES: CC1(C)CC(CC(C1)(C)C)n1cnc2c(c1=O)nccn2
• InChI: InChI=1S/C16H22N4O/c1-15(2)7-11(8-16(3,4)9-15)20-10-19-13-12(14(20)21)17-5-6-18-13/h5-6,10-11H,7-9H2,1-4H3
• InChIKey: JHYGUSHCUFAONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,3,5,5-tetramethylcyclohexyl)-3,4-dihydropteridin-4-one
• IUPAC传统名: 3-(3,3,5,5-tetramethylcyclohexyl)pteridin-4-one
• 别名: 3-(3,3,5,5-tetramethylcyclohexyl)pteridin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4667835
• LogD (pH = 7.4): 2.4667838
• Log P: 2.4667838
• 摩尔折射率: 82.4854 cm^3
• 极化性: 30.896961 Å^3
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.5
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 1