1,3-dimethyl-7-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 840448
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=c1cc(cnn1CCn1cnc2c1c(=O)n(C)c(=O)n2C)N1CCCC1
• InChI: InChI=1S/C17H21N7O3/c1-20-15-14(16(26)21(2)17(20)27)23(11-18-15)7-8-24-13(25)9-12(10-19-24)22-5-3-4-6-22/h9-11H,3-8H2,1-2H3
• InChIKey: AIOACIKIHWBQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-7-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3-dimethyl-7-{2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]ethyl}purine-2,6-dione
• 别名: 1,3-dimethyl-7-[2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)ethyl]-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7090471
• LogD (pH = 7.4): -0.70904666
• Log P: -0.70904666
• 摩尔折射率: 99.955 cm^3
• 极化性: 35.903584 Å^3
• 极化表面积: 94.35 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: 0.02
• LOG S: -3.24
• 极化表面积: 99.95 Å^2
• 可自由旋转的化学键: 4