N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase编号: 220659
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCNc1ncnc3c1nc[nH]3)c[nH]2
• InChI: InChI=1S/C19H21N7O2/c1-28-13-2-3-15-14(8-13)12(9-22-15)4-6-20-16(27)5-7-21-18-17-19(24-10-23-17)26-11-25-18/h2-3,8-11,22H,4-7H2,1H3,(H,20,27)(H2,21,23,24,25,26)
• InChIKey: NSIRUWYERBFILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(9H-purin-6-yl)amino]propanamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(9H-purin-6-ylamino)propanamide

登记号

• PubChem SID: 164276569
• PubChem CID: 42506673

理论计算性质

• Acid pKa: 9.871549
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.71585417
• LogD (pH = 7.4): 0.8510411
• Log P: 0.8566459
• 摩尔折射率: 106.5129 cm^3
• 极化性: 41.064796 Å^3
• 极化表面积: 120.61 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