8-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 777910
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c12c(n(c(n1)N1CCC(c3n(ccn3)CCCC)CC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C19H27N7O2/c1-4-5-9-25-12-8-20-15(25)13-6-10-26(11-7-13)18-21-16-14(23(18)2)17(27)22-19(28)24(16)3/h8,12-13H,4-7,9-11H2,1-3H3,(H,22,27,28)
• InChIKey: CVDBPRUVGLOKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.493383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88965505
• LogD (pH = 7.4): 1.7039016
• Log P: 1.8448442
• 摩尔折射率: 106.7984 cm^3
• 极化性: 39.198856 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.76
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 5