N-[(2,3-dimethoxyphenyl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 408844
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(N3CCC(NCc4c(c(OC)ccc4)OC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COc1c(CNC2CCN(CC2)c2ncnc3c2nc[nH]3)cccc1OC
• InChI: InChI=1S/C19H24N6O2/c1-26-15-5-3-4-13(17(15)27-2)10-20-14-6-8-25(9-7-14)19-16-18(22-11-21-16)23-12-24-19/h3-5,11-12,14,20H,6-10H2,1-2H3,(H,21,22,23,24)
• InChIKey: ODWSLUGESDIUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.902879
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.714528
• LogD (pH = 7.4): -0.17501928
• Log P: 1.0890344
• 摩尔折射率: 104.0229 cm^3
• 极化性: 39.816174 Å^3
• 极化表面积: 88.19 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: 2
• Log P: 2.39
• LOG S: -2.92
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 6