1,3-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 773527
• 分子式: C15H14N8S
• 平均质量: 338.39026
• 单一同位素质量: 338.10621349
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1nc(sc1)c1ncccn1)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C15H14N8S/c1-9-11-12(19-8-20-14(11)23(2)22-9)18-6-10-7-24-15(21-10)13-16-4-3-5-17-13/h3-5,7-8H,6H2,1-2H3,(H,18,19,20)
• InChIKey: ORLFGZBMUAWCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.363497
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5765677
• LogD (pH = 7.4): 1.3901656
• Log P: 1.4234908
• 摩尔折射率: 124.3444 cm^3
• 极化性: 33.942345 Å^3
• 极化表面积: 94.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.59
• 极化表面积: 94.3 Å^2