N-(4-methyl-1-oxo-1-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 862966
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(NC(=O)c1sccc1)CC(C)C)CC2
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)nc[nH]c2=O)NC(=O)c1cccs1)C
• InChI: InChI=1S/C18H22N4O3S/c1-11(2)8-13(21-17(24)15-4-3-7-26-15)18(25)22-6-5-12-14(9-22)19-10-20-16(12)23/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,21,24)(H,19,20,23)
• InChIKey: FFQUWPQTFSXGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1-oxo-1-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(4-methyl-1-oxo-1-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentan-2-yl)thiophene-2-carboxamide
• 别名: N-{3-methyl-1-[(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]butyl}thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.365075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9396251
• LogD (pH = 7.4): 0.93554056
• Log P: 0.9396855
• 摩尔折射率: 99.3769 cm^3
• 极化性: 37.29644 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.22
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5