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

• ChemBase编号: 763601
• 分子式: C14H13ClN4O2
• 平均质量: 304.73162
• 单一同位素质量: 304.07270336
• SMILES: c12c(n(c(n1)c1cc(c(cc1)Cl)C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Clc1ccc(cc1C)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H13ClN4O2/c1-7-6-8(4-5-9(7)15)11-16-12-10(18(11)2)13(20)17-14(21)19(12)3/h4-6H,1-3H3,(H,17,20,21)
• InChIKey: WGMCVYDRNKELGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.321322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.37285
• LogD (pH = 7.4): 2.3677995
• Log P: 2.3729146
• 摩尔折射率: 89.8821 cm^3
• 极化性: 29.85328 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.68
• 极化表面积: 72.68 Å^2
• 可自由旋转的化学键: 1