6-(methoxymethyl)-1-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 426504
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12c(c(nc(n1)COC)NC(c1n(ncc1)C)CC)cnn2C
• Canonical SMILES: COCc1nc(NC(c2ccnn2C)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7O/c1-5-11(12-6-7-16-21(12)2)18-14-10-8-17-22(3)15(10)20-13(19-14)9-23-4/h6-8,11H,5,9H2,1-4H3,(H,18,19,20)
• InChIKey: VJJBHMHWGSFJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.782169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1468908
• LogD (pH = 7.4): 1.1479506
• Log P: 1.1479641
• 摩尔折射率: 111.8274 cm^3
• 极化性: 33.164757 Å^3
• 极化表面积: 82.68 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: 1
• Log P: 0.51
• LOG S: -1.94
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6