N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 521753
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1n[nH]c(=O)c2c1cccc2)CC
• InChI: InChI=1S/C19H21N5O2/c1-3-24(4-2)17-13(8-7-11-20-17)12-21-19(26)16-14-9-5-6-10-15(14)18(25)23-22-16/h5-11H,3-4,12H2,1-2H3,(H,21,26)(H,23,25)
• InChIKey: GDRCJWKOXWNNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.809516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4324738
• LogD (pH = 7.4): 2.109415
• Log P: 2.1342797
• 摩尔折射率: 101.2051 cm^3
• 极化性: 37.081177 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: 2.02
• LOG S: -4.67
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3