3-[(9H-purin-6-yl)amino]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 220815
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H15N7O/c22-11(17-7-10-2-1-4-15-6-10)3-5-16-13-12-14(19-8-18-12)21-9-20-13/h1-2,4,6,8-9H,3,5,7H2,(H,17,22)(H2,16,18,19,20,21)
• InChIKey: PABFOCMJUOFFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9H-purin-6-yl)amino]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(9H-purin-6-ylamino)-N-(pyridin-3-ylmethyl)propanamide

登记号

• PubChem SID: 164276725
• PubChem CID: 42506878

理论计算性质

• Acid pKa: 9.872753
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8048191
• LogD (pH = 7.4): -0.59857494
• Log P: -0.59077847
• 摩尔折射率: 82.0513 cm^3
• 极化性: 30.625475 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6
• 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