1-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 314901
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(ccn1)C)C(C)C)C(C)C
• Canonical SMILES: CC(c1nc(NC(c2nccn2C)C(C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H25N7/c1-10(2)13(17-18-7-8-23(17)5)20-15-12-9-19-24(6)16(12)22-14(21-15)11(3)4/h7-11,13H,1-6H3,(H,20,21,22)
• InChIKey: HPQVKYYPAYWRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.201257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.558622
• LogD (pH = 7.4): 3.0705373
• Log P: 3.0857594
• 摩尔折射率: 107.5197 cm^3
• 极化性: 36.06871 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.09
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5