8-(2,3-difluoro-4-pentylphenyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 493254
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c12c(n(c(n1)c1c(c(c(cc1)CCCCC)F)F)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CCCCCc1ccc(c(c1F)F)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C18H20F2N4O2/c1-4-5-6-7-10-8-9-11(13(20)12(10)19)15-21-16-14(23(15)2)17(25)22-18(26)24(16)3/h8-9H,4-7H2,1-3H3,(H,22,25,26)
• InChIKey: GKWJGAMTIZJMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-difluoro-4-pentylphenyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(2,3-difluoro-4-pentylphenyl)-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-(2,3-difluoro-4-pentylphenyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.287025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8324783
• LogD (pH = 7.4): 3.8270156
• Log P: 3.8325486
• 摩尔折射率: 103.9141 cm^3
• 极化性: 34.73666 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.86
• 极化表面积: 72.68 Å^2
• 可自由旋转的化学键: 5