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

• ChemBase编号: 692807
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22N6O2/c1-2-18-22-13-16(14-23-18)21(29)27-10-8-26(9-11-27)17-12-19(28)24-25-20(17)15-6-4-3-5-7-15/h3-7,12-14H,2,8-11H2,1H3,(H,24,28)
• InChIKey: ZYFDURCBPBRKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-6-phenyl-2H-pyridazin-3-one
• 别名: 5-{4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}-6-phenyl-3(2H)-pyridazinone

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): 1.547274
• LogD (pH = 7.4): 1.5467252
• Log P: 1.5472949
• 摩尔折射率: 111.305 cm^3
• 极化性: 40.68772 Å^3
• 极化表面积: 90.79 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: 1
• Log P: 0.38
• LOG S: -2.37
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4