4-[4-oxo-7-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 328631
• 分子式: C19H18N6O4
• 平均质量: 394.38402
• 单一同位素质量: 394.13895309
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H18N6O4/c20-16(27)10-1-3-11(4-2-10)17-21-14-9-25(8-7-12(14)18(28)22-17)19(29)13-5-6-15(26)24-23-13/h1-4H,5-9H2,(H2,20,27)(H,24,26)(H,21,22,28)
• InChIKey: MWBPFHOCZNMRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-oxo-7-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[4-oxo-7-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-{4-oxo-7-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 8.995584
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0309324
• LogD (pH = 7.4): -1.0404363
• Log P: -1.0308077
• 摩尔折射率: 103.6035 cm^3
• 极化性: 38.024605 Å^3
• 极化表面积: 146.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.87
• LOG S: -1.79
• 极化表面积: 150.61 Å^2
• 可自由旋转的化学键: 3