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

• ChemBase编号: 615855
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(N2CCN(c3cc(=O)n(nc3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H22N6O2/c1-14-11-18(23-20(22-14)16-5-3-4-6-17(16)27)26-9-7-25(8-10-26)15-12-19(28)24(2)21-13-15/h3-6,11-13,27H,7-10H2,1-2H3
• InChIKey: NWQUBTZKTBRCQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3456225
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2823672
• LogD (pH = 7.4): 2.2159116
• Log P: 2.429748
• 摩尔折射率: 120.0617 cm^3
• 极化性: 40.272636 Å^3
• 极化表面积: 85.16 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: 1.6
• LOG S: -2.18
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3