6-(methoxymethyl)-1-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 582736
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(c(nc(n1)COC)N[C@H](c1ncccc1C)C)cnn2C
• Canonical SMILES: COCc1nc(N[C@H](c2ncccc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6O/c1-10-6-5-7-17-14(10)11(2)19-15-12-8-18-22(3)16(12)21-13(20-15)9-23-4/h5-8,11H,9H2,1-4H3,(H,19,20,21)/t11-/m0/s1
• InChIKey: AISFLHBRYVQNEM-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.778525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.967986
• LogD (pH = 7.4): 1.9754565
• Log P: 1.9755524
• 摩尔折射率: 100.9597 cm^3
• 极化性: 33.606388 Å^3
• 极化表面积: 77.75 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: 1.0
• LOG S: -1.03
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5