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

• ChemBase编号: 385576
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(cnn1)C(C)C)C)C(C)C
• Canonical SMILES: CC(c1nc(NC(c2nncn2C(C)C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H24N8/c1-9(2)13-20-14(12-7-18-23(6)16(12)21-13)19-11(5)15-22-17-8-24(15)10(3)4/h7-11H,1-6H3,(H,19,20,21)
• InChIKey: SYPPMSDYGUAVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.353475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.860159
• LogD (pH = 7.4): 1.8603822
• Log P: 1.8603851
• 摩尔折射率: 107.9077 cm^3
• 极化性: 35.19847 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.69
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5