3-[(9H-purin-6-yl)amino]-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase编号: 221291
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCNc2ncnc3c2nc[nH]3)cc(c1OC)OC
• InChI: InChI=1S/C17H20N6O4/c1-25-11-6-10(7-12(26-2)15(11)27-3)23-13(24)4-5-18-16-14-17(20-8-19-14)22-9-21-16/h6-9H,4-5H2,1-3H3,(H,23,24)(H2,18,19,20,21,22)
• InChIKey: HFDJMYQCRUAGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9H-purin-6-yl)amino]-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC传统名: 3-(9H-purin-6-ylamino)-N-(3,4,5-trimethoxyphenyl)propanamide

登记号

• PubChem SID: 164277201
• PubChem CID: 42507449

理论计算性质

• Acid pKa: 9.871503
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.30618417
• LogD (pH = 7.4): 0.44137055
• Log P: 0.4469755
• 摩尔折射率: 100.5436 cm^3
• 极化性: 37.276752 Å^3
• 极化表面积: 123.28 Å^2
• 可自由旋转的化学键: 8
• 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