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

• ChemBase编号: 435754
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccccn1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-15-17-6-2-3-7-18(17)21(28)26(24-15)14-20(27)25-12-9-16(10-13-25)23-19-8-4-5-11-22-19/h2-8,11,16H,9-10,12-14H2,1H3,(H,22,23)
• InChIKey: JFYPEUHLIIFBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15221643
• LogD (pH = 7.4): 0.7740752
• Log P: 0.8365487
• 摩尔折射率: 108.4646 cm^3
• 极化性: 40.044167 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4