N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 827275
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C(N(Cc1cnccn1)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O2/c1-12-14-5-3-4-6-15(14)17(24)22(20-12)11-16(23)21(2)10-13-9-18-7-8-19-13/h3-9H,10-11H2,1-2H3
• InChIKey: WRJCMWMCQFRMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-(pyrazin-2-ylmethyl)acetamide
• 别名: N-methyl-2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-(pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.586115
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4522997
• LogD (pH = 7.4): -0.45229688
• Log P: -0.45229685
• 摩尔折射率: 88.3698 cm^3
• 极化性: 33.226345 Å^3
• 极化表面积: 78.76 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: 0
• Log P: -0.97
• LOG S: -2.04
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4