8-{2-[(dimethylamino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 619075
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: c12c(n(c(n1)N1Cc3n(nc(c3)CN(C)C)CCC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)C
• InChI: InChI=1S/C17H24N8O2/c1-21(2)9-11-8-12-10-24(6-5-7-25(12)20-11)16-18-14-13(22(16)3)15(26)19-17(27)23(14)4/h8H,5-7,9-10H2,1-4H3,(H,19,26,27)
• InChIKey: ZQSKUPVMYYDAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(dimethylamino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-{2-[(dimethylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-[2-[(dimethylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.491025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6679271
• LogD (pH = 7.4): -0.19850776
• Log P: 0.006609958
• 摩尔折射率: 113.1468 cm^3
• 极化性: 37.13082 Å^3
• 极化表面积: 91.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.23
• 极化表面积: 96.98 Å^2
• 可自由旋转的化学键: 3