3-methoxy-N-(3-oxo-3-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}propyl)benzamide

• ChemBase编号: 855554
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CCNC(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H20N4O4/c1-26-13-4-2-3-12(9-13)17(24)19-7-5-16(23)22-8-6-14-15(10-22)20-11-21-18(14)25/h2-4,9,11H,5-8,10H2,1H3,(H,19,24)(H,20,21,25)
• InChIKey: VPTKMEACNRRRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(3-oxo-3-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}propyl)benzamide
• IUPAC传统名: 3-methoxy-N-(3-oxo-3-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}propyl)benzamide
• 别名: 3-methoxy-N-[3-oxo-3-(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)propyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.365079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71678853
• LogD (pH = 7.4): -0.7208737
• Log P: -0.71672875
• 摩尔折射率: 95.4821 cm^3
• 极化性: 35.608437 Å^3
• 极化表面积: 100.1 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: 2
• Log P: -0.33
• LOG S: -2.83
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5