5-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 685752
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1c(nc(cc1N1CCN(c2cc(=O)n(nc2)C)CC1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23N7O2/c1-14-10-18(24-20(22-14)23-15-4-3-5-17(28)11-15)27-8-6-26(7-9-27)16-12-19(29)25(2)21-13-16/h3-5,10-13,28H,6-9H2,1-2H3,(H,22,23,24)
• InChIKey: VONGTGVXOHKBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}piperazin-1-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.630718
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.88932866
• LogD (pH = 7.4): 1.8933005
• Log P: 1.95803
• 摩尔折射率: 113.0828 cm^3
• 极化性: 40.74858 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -3.67
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 4