N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase编号: 221063
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCNc2ncnc3c2nc[nH]3)ccc1OC
• InChI: InChI=1S/C18H22N6O3/c1-26-13-4-3-12(9-14(13)27-2)5-7-19-15(25)6-8-20-17-16-18(22-10-21-16)24-11-23-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,25)(H2,20,21,22,23,24)
• InChIKey: PXDDEOXSWDUQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(9H-purin-6-yl)amino]propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(9H-purin-6-ylamino)propanamide

登记号

• PubChem SID: 164276973
• PubChem CID: 42507189

理论计算性质

• Acid pKa: 9.871548
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.45942092
• LogD (pH = 7.4): 0.59460783
• Log P: 0.60021263
• 摩尔折射率: 101.8896 cm^3
• 极化性: 38.41184 Å^3
• 极化表面积: 114.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds