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

• ChemBase编号: 533196
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12nc(nc(c1cnn2C)NCCC(=O)Nc1nccs1)C(C)C
• Canonical SMILES: O=C(Nc1nccs1)CCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H19N7OS/c1-9(2)12-20-13(10-8-18-22(3)14(10)21-12)16-5-4-11(23)19-15-17-6-7-24-15/h6-9H,4-5H2,1-3H3,(H,16,20,21)(H,17,19,23)
• InChIKey: XGULFZBLNSGRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-(1,3-thiazol-2-yl)propanamide
• 别名: N~3~-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~-1,3-thiazol-2-yl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.768847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1922264
• LogD (pH = 7.4): 2.1921957
• Log P: 2.1923769
• 摩尔折射率: 105.9821 cm^3
• 极化性: 34.694347 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6