3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 227702
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(cc(n1)C)C)NCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCNc1nc(C)cc(n1)C)c[nH]2
• InChI: InChI=1S/C20H25N5O2/c1-13-10-14(2)25-20(24-13)22-9-7-19(26)21-8-6-15-12-23-18-5-4-16(27-3)11-17(15)18/h4-5,10-12,23H,6-9H2,1-3H3,(H,21,26)(H,22,24,25)
• InChIKey: IKEWKPRAWQQZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164283612
• PubChem CID: 71754825

理论计算性质

• Acid pKa: 15.308649
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3790336
• LogD (pH = 7.4): 1.5473504
• Log P: 1.5499945
• 摩尔折射率: 106.4653 cm^3
• 极化性: 40.931835 Å^3
• 极化表面积: 91.93 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