N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 586902
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H17N5O3/c1-10-13-5-3-4-6-14(13)17(25)22(21-10)9-16(24)18-8-12-7-15(23)20-11(2)19-12/h3-7H,8-9H2,1-2H3,(H,18,24)(H,19,20,23)
• InChIKey: QQYCZPNQRCQVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.906827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.892454
• LogD (pH = 7.4): 0.892448
• Log P: 0.8924612
• 摩尔折射率: 91.37 cm^3
• 极化性: 33.796505 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.43
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 4