2-(2-oxo-2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 392599
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N6O2/c26-17(13-25-18(27)16-5-2-1-4-14(16)12-22-25)24-10-6-15(7-11-24)23-19-20-8-3-9-21-19/h1-5,8-9,12,15H,6-7,10-11,13H2,(H,20,21,23)
• InChIKey: WZYNPJJZBVTXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[4-(2-pyrimidinylamino)-1-piperidinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.035003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36665103
• LogD (pH = 7.4): 0.36985308
• Log P: 0.3698941
• 摩尔折射率: 103.0995 cm^3
• 极化性: 37.337616 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: 0.75
• LOG S: -2.5
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4