N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 519161
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(c(nc(n1)CC)NC(c1cc3c(OCCCO3)cc1)C)cnn2C
• Canonical SMILES: CCc1nc(NC(c2ccc3c(c2)OCCCO3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O2/c1-4-17-22-18(14-11-20-24(3)19(14)23-17)21-12(2)13-6-7-15-16(10-13)26-9-5-8-25-15/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,21,22,23)
• InChIKey: CHXWXXPLUQUSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.144753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6855867
• LogD (pH = 7.4): 2.8202806
• Log P: 2.822302
• 摩尔折射率: 112.5188 cm^3
• 极化性: 38.119587 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 2.78
• LOG S: -4.15
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4