6-(methoxymethyl)-1-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 596814
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c12n(c(cn1)CNc1c3c(nc(n1)COC)n(nc3)C)cccc2C
• Canonical SMILES: COCc1nc(NCc2cnc3n2cccc3C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N7O/c1-11-5-4-6-24-12(8-19-16(11)24)7-18-15-13-9-20-23(2)17(13)22-14(21-15)10-25-3/h4-6,8-9H,7,10H2,1-3H3,(H,18,21,22)
• InChIKey: FEIYHUFHFXSNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.419262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.563067
• LogD (pH = 7.4): 1.3245779
• Log P: 1.3696297
• 摩尔折射率: 108.9008 cm^3
• 极化性: 35.625755 Å^3
• 极化表面积: 82.16 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: 1.27
• LOG S: -3.85
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 5