2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 574307
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C17H17N5O2/c23-16(20-9-8-19-14-5-3-7-18-11-14)12-22-17(24)15-6-2-1-4-13(15)10-21-22/h1-7,10-11,19H,8-9,12H2,(H,20,23)
• InChIKey: JOHNUGDEPFJNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.787862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11137948
• LogD (pH = 7.4): 0.15972596
• Log P: 0.16510832
• 摩尔折射率: 92.0036 cm^3
• 极化性: 33.4184 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -1.93
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6