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

• ChemBase编号: 219084
• 分子式: C16H15ClN6O
• 平均质量: 342.7829
• 单一同位素质量: 342.09958681
• SMILES: n1c2c(c(nc1Cl)NCCc1c3c([nH]c1)ccc(c3)OC)nc[nH]2
• Canonical SMILES: COc1cc2c(CCNc3nc(Cl)nc4c3nc[nH]4)c[nH]c2cc1
• InChI: InChI=1S/C16H15ClN6O/c1-24-10-2-3-12-11(6-10)9(7-19-12)4-5-18-14-13-15(21-8-20-13)23-16(17)22-14/h2-3,6-8,19H,4-5H2,1H3,(H2,18,20,21,22,23)
• InChIKey: VLWSYJJDJPYPJT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274994
• PubChem CID: 16409002

理论计算性质

• Acid pKa: 9.616905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6334193
• LogD (pH = 7.4): 2.6311069
• Log P: 2.6334667
• 摩尔折射率: 94.5086 cm^3
• 极化性: 36.250805 Å^3
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 5
• 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