2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide

• ChemBase编号: 677637
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-8-9-18(23-12-14)21-10-5-11-22-19(26)13-25-20(27)17-7-4-3-6-16(17)15(2)24-25/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: CVGOVCVNADNDCN-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-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.999124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.041181453
• LogD (pH = 7.4): 1.03108
• Log P: 1.1780921
• 摩尔折射率: 106.0425 cm^3
• 极化性: 38.853184 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.71
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7