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

• ChemBase编号: 662904
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12nc(nc(c1cnn2C)NCC1Oc2c(OC1)cccc2)C(C)C
• Canonical SMILES: CC(c1nc(NCC2COc3c(O2)cccc3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H21N5O2/c1-11(2)16-21-17(13-9-20-23(3)18(13)22-16)19-8-12-10-24-14-6-4-5-7-15(14)25-12/h4-7,9,11-12H,8,10H2,1-3H3,(H,19,21,22)
• InChIKey: YVJWALPIDITSQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.567154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0048702
• LogD (pH = 7.4): 3.005009
• Log P: 3.0050106
• 摩尔折射率: 106.9557 cm^3
• 极化性: 36.284798 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: 2.59
• LOG S: -3.89
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4