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

• ChemBase编号: 412735
• 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)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCNc1ccncc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-11-20-8-7-17(13)21-9-10-22-18(25)12-24-19(26)16-6-4-3-5-15(16)14(2)23-24/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: ORXNGQZMZRRPQV-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-4-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.888108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46090832
• LogD (pH = 7.4): -0.40853068
• Log P: 0.5236749
• 摩尔折射率: 100.8636 cm^3
• 极化性: 37.011852 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: 0.68
• LOG S: -2.34
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6