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

• ChemBase编号: 708008
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(CC1)CCOC)C(C)C
• Canonical SMILES: COCCN1CCC(C1)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H28N6O/c1-12(2)15-20-16(14-10-19-22(3)17(14)21-15)18-9-13-5-6-23(11-13)7-8-24-4/h10,12-13H,5-9,11H2,1-4H3,(H,18,20,21)
• InChIKey: JSHDPGYTNWQGDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.256668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6301717
• LogD (pH = 7.4): -0.0097545665
• Log P: 1.6837268
• 摩尔折射率: 108.8519 cm^3
• 极化性: 36.758892 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.63
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7