N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 583127
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12nc(nc(c1cnn2C)NCc1c(cc2c(c1)OCCO2)OC)C(C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(2)17-22-18(13-10-21-24(3)19(13)23-17)20-9-12-7-15-16(8-14(12)25-4)27-6-5-26-15/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,22,23)
• InChIKey: WTLPLOCGBGAMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.569757
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.679195
• LogD (pH = 7.4): 2.6793277
• Log P: 2.6793294
• 摩尔折射率: 114.2723 cm^3
• 极化性: 38.809807 Å^3
• 极化表面积: 83.32 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 5