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

• ChemBase编号: 505215
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c1-12-7-8-19-15(11-12)20-9-10-21-17(24)16-13-5-3-4-6-14(13)18(25)23(2)22-16/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: ZGKJWRUUNSCLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxophthalazine-1-carboxamide
• 别名: 3-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24287936
• LogD (pH = 7.4): 1.3057356
• Log P: 1.5997432
• 摩尔折射率: 96.8874 cm^3
• 极化性: 35.171745 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.71
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5