2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase编号: 201661
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: C1(=NC(=O)CC(N1CCc1c[nH]c2c1cccc2)C(=O)O)Nc1nc(cc(n1)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N=C(N1CCc1c[nH]c2c1cccc2)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H22N6O3/c1-12-9-13(2)24-20(23-12)26-21-25-18(28)10-17(19(29)30)27(21)8-7-14-11-22-16-6-4-3-5-15(14)16/h3-6,9,11,17,22H,7-8,10H2,1-2H3,(H,29,30)(H,23,24,25,26,28)
• InChIKey: HETGDFGOWMPMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-4,5-dihydropyrimidine-4-carboxylic acid

登记号

• PubChem SID: 164257571
• PubChem CID: 3305942

理论计算性质

• Acid pKa: 3.8868675
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.1408986
• LogD (pH = 7.4): -1.4501405
• Log P: 1.6322688
• 摩尔折射率: 111.4297 cm^3
• 极化性: 42.542824 Å^3
• 极化表面积: 123.57 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