5-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 447129
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H21N7O/c1-20-16-7-8-21-19(22-16)26-11-9-25(10-12-26)15-13-17(27)23-24-18(15)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,27)(H,20,21,22)
• InChIKey: PYECNVNEZQPIRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.242935
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0766594
• LogD (pH = 7.4): 1.8201524
• Log P: 1.8522568
• 摩尔折射率: 108.0638 cm^3
• 极化性: 38.351288 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4