6-ethyl-1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 817457
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: c12c(c(nc(n1)CC)NCCSc1n(ccn1)C)cnn2C
• Canonical SMILES: CCc1nc(NCCSc2nccn2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H19N7S/c1-4-11-18-12(10-9-17-21(3)13(10)19-11)15-6-8-22-14-16-5-7-20(14)2/h5,7,9H,4,6,8H2,1-3H3,(H,15,18,19)
• InChIKey: OQQNDWLCUSRRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.900112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9554757
• LogD (pH = 7.4): 2.1347811
• Log P: 2.1377282
• 摩尔折射率: 102.0405 cm^3
• 极化性: 33.621147 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6