2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 385915
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCNc1ncccc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-6-5-9-21-18(13)22-11-10-20-17(25)12-24-19(26)16-8-4-3-7-15(16)14(2)23-24/h3-9H,10-12H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: NMQIEYWXIITREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.91388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13471639
• LogD (pH = 7.4): 0.94766134
• Log P: 1.1181325
• 摩尔折射率: 101.1771 cm^3
• 极化性: 37.016006 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6