2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 222645
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nc(cc(n1)C)C)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H18N4O2/c1-10-7-11(2)20-17(19-10)21-15(16(22)23)8-12-9-18-14-6-4-3-5-13(12)14/h3-7,9,15,18H,8H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: QPCKCGHQVGCMJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278555
• PubChem CID: 42649056

理论计算性质

• Acid pKa: 3.8712976
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6484741
• LogD (pH = 7.4): -0.8619516
• Log P: 0.8975885
• 摩尔折射率: 88.3291 cm^3
• 极化性: 34.03183 Å^3
• 极化表面积: 90.9 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