N,1-dimethyl-6-propyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 450473
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12c(nc(nc1N(Cc1nccs1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2nccs2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H18N6S/c1-4-5-11-17-13(10-8-16-20(3)14(10)18-11)19(2)9-12-15-6-7-21-12/h6-8H,4-5,9H2,1-3H3
• InChIKey: YIEUGQWVSXUVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-propyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-6-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-propyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6268396
• LogD (pH = 7.4): 2.719715
• Log P: 2.721038
• 摩尔折射率: 95.6484 cm^3
• 极化性: 31.6017 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.68
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5