4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 853658
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Nc1nc(N2CCCC(C2)(C)Cc2ccc3c(c2)OCO3)c2c(n1)[nH]nc2
• InChI: InChI=1S/C19H22N6O2/c1-19(8-12-3-4-14-15(7-12)27-11-26-14)5-2-6-25(10-19)17-13-9-21-24-16(13)22-18(20)23-17/h3-4,7,9H,2,5-6,8,10-11H2,1H3,(H3,20,21,22,23,24)
• InChIKey: BBQKQHUBCPURCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 5.616563
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1795344
• LogD (pH = 7.4): 2.5114005
• Log P: 3.0875669
• 摩尔折射率: 103.5531 cm^3
• 极化性: 38.618572 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.55
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 3