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

• ChemBase编号: 488638
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-14-5-3-4-6-15(14)18(26)23(22-11)10-17(25)19-8-7-13-9-16(24)21-12(2)20-13/h3-6,9H,7-8,10H2,1-2H3,(H,19,25)(H,20,21,24)
• InChIKey: NWZXQWMLOTWISV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.007475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0832285
• LogD (pH = 7.4): 1.0832309
• Log P: 1.0832415
• 摩尔折射率: 96.0694 cm^3
• 极化性: 35.629646 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.77
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5