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

• ChemBase编号: 664299
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(c(nc(n1)COC)NCCC1Oc3c(OC1)cccc3)cnn2C
• Canonical SMILES: COCc1nc(NCCC2COc3c(O2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N5O3/c1-23-18-13(9-20-23)17(21-16(22-18)11-24-2)19-8-7-12-10-25-14-5-3-4-6-15(14)26-12/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,21,22)
• InChIKey: DCPAEXGKGBSSRM-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]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.881527
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6628547
• LogD (pH = 7.4): 1.6628648
• Log P: 1.6628649
• 摩尔折射率: 109.0731 cm^3
• 极化性: 37.06932 Å^3
• 极化表面积: 83.32 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 6