ethyl 5-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 374954
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H21N5O4/c1-4-26-16(25)12-8(2)13(19-9(12)3)15(24)22-6-5-10-11(7-22)20-17(18)21-14(10)23/h19H,4-7H2,1-3H3,(H3,18,20,21,23)
• InChIKey: QSYPAKYBXYTLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-[(2-amino-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.076621
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14258978
• LogD (pH = 7.4): 0.14649983
• Log P: 0.1546857
• 摩尔折射率: 96.4064 cm^3
• 极化性: 35.05181 Å^3
• 极化表面积: 129.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 134.17 Å^2
• 可自由旋转的化学键: 4