8-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 838231
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c12c(n(c(n1)c1cnc(cc1)OCCCN(C)C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)C
• InChI: InChI=1S/C17H22N6O3/c1-21(2)8-5-9-26-12-7-6-11(10-18-12)14-19-15-13(22(14)3)16(24)20-17(25)23(15)4/h6-7,10H,5,8-9H2,1-4H3,(H,20,24,25)
• InChIKey: KRVWLFVGKPFUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.584166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7559366
• LogD (pH = 7.4): -1.3033359
• Log P: -0.06423102
• 摩尔折射率: 107.5404 cm^3
• 极化性: 36.725273 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.85
• 极化表面积: 98.04 Å^2
• 可自由旋转的化学键: 6