6-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 571870
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: O=C(C1=NNC(=O)CC1)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c24-15-7-6-13(21-22-15)18(26)23-9-8-12-14(10-23)19-16(20-17(12)25)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,22,24)(H,19,20,25)
• InChIKey: NHPKYRAODAXKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 7-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.005037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11842915
• LogD (pH = 7.4): 0.10912784
• Log P: 0.11855198
• 摩尔折射率: 94.5251 cm^3
• 极化性: 35.122696 Å^3
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.37
• 极化表面积: 107.52 Å^2
• 可自由旋转的化学键: 2