5-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 593375
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(C(=O)c2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-14-21-12-16(13-22-14)20(28)26-9-7-25(8-10-26)17-11-18(27)23-24-19(17)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,23,27)
• InChIKey: YSDYZPGNCFHJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-phenyl-2H-pyridazin-3-one
• 别名: 5-{4-[(2-methylpyrimidin-5-yl)carbonyl]piperazin-1-yl}-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.242887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8982979
• LogD (pH = 7.4): 0.8977552
• Log P: 0.8983249
• 摩尔折射率: 106.6781 cm^3
• 极化性: 38.851906 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.13
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3