N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 557172
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1n(c2c(c1C)c(ncn2)NCCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Cc1nn(c2c1c(NCCC1COc3c(O1)cccc3)ncn2)C
• InChI: InChI=1S/C17H19N5O2/c1-11-15-16(19-10-20-17(15)22(2)21-11)18-8-7-12-9-23-13-5-3-4-6-14(13)24-12/h3-6,10,12H,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: HIWPUIFPELJLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.016495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6247098
• LogD (pH = 7.4): 1.4608586
• Log P: 1.4971215
• 摩尔折射率: 102.5868 cm^3
• 极化性: 34.445534 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.72
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4