3,7-dimethyl-8-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 504555
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c12c(n(c(n1)N1Cc3nc([nH]c3CC1)c1ccccc1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H19N7O2/c1-24-14-16(25(2)19(28)23-17(14)27)22-18(24)26-9-8-12-13(10-26)21-15(20-12)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,20,21)(H,23,27,28)
• InChIKey: WKPHHDBWGIVRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-8-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3,7-dimethyl-8-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1H-purine-2,6-dione
• 别名: 3,7-dimethyl-8-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.487977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9593544
• LogD (pH = 7.4): 1.4501588
• Log P: 1.4664056
• 摩尔折射率: 114.2807 cm^3
• 极化性: 38.458015 Å^3
• 极化表面积: 99.15 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.55
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 2