6-phenyl-2-{2-[(pyrimidin-2-yl)amino]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 617258
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNc1ncccn1
• Canonical SMILES: O=c1ccc(nn1CCNc1ncccn1)c1ccccc1
• InChI: InChI=1S/C16H15N5O/c22-15-8-7-14(13-5-2-1-3-6-13)20-21(15)12-11-19-16-17-9-4-10-18-16/h1-10H,11-12H2,(H,17,18,19)
• InChIKey: NQWFYNZHQKURTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-2-{2-[(pyrimidin-2-yl)amino]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-phenyl-2-[2-(pyrimidin-2-ylamino)ethyl]pyridazin-3-one
• 别名: 6-phenyl-2-[2-(2-pyrimidinylamino)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.164564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6099234
• LogD (pH = 7.4): 1.6132902
• Log P: 1.6133333
• 摩尔折射率: 86.4932 cm^3
• 极化性: 31.276266 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5