N,1,6-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 426086
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c12c(nc(nc1N(CCCSc1ccc(cc1)C)C)C)n(nc2)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C18H23N5S/c1-13-6-8-15(9-7-13)24-11-5-10-22(3)17-16-12-19-23(4)18(16)21-14(2)20-17/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: OQOZQLHUWLTCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,6-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,6-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,6-trimethyl-N-{3-[(4-methylphenyl)thio]propyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9212425
• LogD (pH = 7.4): 4.0833564
• Log P: 4.085873
• 摩尔折射率: 114.0762 cm^3
• 极化性: 38.626713 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6