N-[(5-methylpyrazin-2-yl)methyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 555696
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H15N5O2/c1-11-6-18-13(8-17-11)9-19-15(22)10-21-16(23)14-5-3-2-4-12(14)7-20-21/h2-8H,9-10H2,1H3,(H,19,22)
• InChIKey: HHOGXHWCOAYCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.842821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3897631
• LogD (pH = 7.4): -0.3897495
• Log P: -0.38974792
• 摩尔折射率: 84.2458 cm^3
• 极化性: 31.318743 Å^3
• 极化表面积: 87.55 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: -0.67
• LOG S: -2.19
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4