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

• ChemBase编号: 823066
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: c12nc(nc(c1cnn2C)NC(CN1CCCCCC1)(C)C)C(C)C
• Canonical SMILES: CC(c1nc(NC(CN2CCCCCC2)(C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C19H32N6/c1-14(2)16-21-17(15-12-20-24(5)18(15)22-16)23-19(3,4)13-25-10-8-6-7-9-11-25/h12,14H,6-11,13H2,1-5H3,(H,21,22,23)
• InChIKey: VKAVSIRSXJDLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1-azepanyl)-1,1-dimethylethyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.363148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.054245982
• LogD (pH = 7.4): 1.1399202
• Log P: 3.497121
• 摩尔折射率: 116.0582 cm^3
• 极化性: 39.753586 Å^3
• 极化表面积: 58.87 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: 3.55
• LOG S: -3.74
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5