1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 846177
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12c(nc(nc1N1CCC(Sc3cc(ccc3)C)CC1)C)n(nc2)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C19H23N5S/c1-13-5-4-6-16(11-13)25-15-7-9-24(10-8-15)19-17-12-20-23(3)18(17)21-14(2)22-19/h4-6,11-12,15H,7-10H2,1-3H3
• InChIKey: YUMJEJJZZFWILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 1,6-dimethyl-4-{4-[(3-methylphenyl)thio]piperidin-1-yl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.777128
• LogD (pH = 7.4): 3.9290552
• Log P: 3.9313838
• 摩尔折射率: 116.692 cm^3
• 极化性: 39.739414 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -6.1
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3