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

• ChemBase编号: 530843
• 分子式: C18H20N8S
• 平均质量: 380.47
• 单一同位素质量: 380.15316368
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(sc1)c1ncccn1)C(C)C
• Canonical SMILES: CC(c1nc(NCCc2csc(n2)c2ncccn2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H20N8S/c1-11(2)14-24-15(13-9-22-26(3)17(13)25-14)21-8-5-12-10-27-18(23-12)16-19-6-4-7-20-16/h4,6-7,9-11H,5,8H2,1-3H3,(H,21,24,25)
• InChIKey: LRUSDYIZCMXKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.154602
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1992242
• LogD (pH = 7.4): 3.1993697
• Log P: 3.1993716
• 摩尔折射率: 138.2781 cm^3
• 极化性: 39.3676 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6