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

• ChemBase编号: 221301
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCNc1ncnc2c1nc[nH]2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N7O/c26-15(6-8-20-17-16-18(23-10-22-16)25-11-24-17)19-7-5-12-9-21-14-4-2-1-3-13(12)14/h1-4,9-11,21H,5-8H2,(H,19,26)(H2,20,22,23,24,25)
• InChIKey: MXCRKJJZSPXLCF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277211
• PubChem CID: 42507458

理论计算性质

• Acid pKa: 9.871549
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.87352544
• LogD (pH = 7.4): 1.0087123
• Log P: 1.0143172
• 摩尔折射率: 100.0497 cm^3
• 极化性: 38.549103 Å^3
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 7
• 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