ethyl 3-({2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}amino)propanoate

• ChemBase编号: 561588
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)NCCC(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C13H19N5O4/c1-2-22-10(19)3-5-15-13(21)18-6-4-8-9(7-18)16-12(14)17-11(8)20/h2-7H2,1H3,(H,15,21)(H3,14,16,17,20)
• InChIKey: DWKKXOWBIARIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 3-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonylamino}propanoate
• 别名: ethyl N-[(2-amino-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 9.080913
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6812011
• LogD (pH = 7.4): -1.6729845
• Log P: -1.664813
• 摩尔折射率: 78.0099 cm^3
• 极化性: 29.320673 Å^3
• 极化表面积: 126.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.06
• 极化表面积: 130.41 Å^2
• 可自由旋转的化学键: 5