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

• ChemBase编号: 227615
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(cc(n1)C)C)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCNc1nc(C)cc(n1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-13-11-14(2)24-19(23-13)21-10-8-18(25)20-9-7-15-12-22-17-6-4-3-5-16(15)17/h3-6,11-12,22H,7-10H2,1-2H3,(H,20,25)(H,21,23,24)
• InChIKey: PAJWRLCAGQATAC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283525
• PubChem CID: 71754737

理论计算性质

• Acid pKa: 15.367922
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5367048
• LogD (pH = 7.4): 1.7050216
• Log P: 1.7076658
• 摩尔折射率: 100.0021 cm^3
• 极化性: 38.423588 Å^3
• 极化表面积: 82.7 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