N-{[2-(diethylamino)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 839112
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(C(=O)NCc2c(nccc2)N(CC)CC)ccc(=O)[nH]1
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc(=O)[nH]n1)CC
• InChI: InChI=1S/C15H19N5O2/c1-3-20(4-2)14-11(6-5-9-16-14)10-17-15(22)12-7-8-13(21)19-18-12/h5-9H,3-4,10H2,1-2H3,(H,17,22)(H,19,21)
• InChIKey: SYWGISBQIUPRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.697299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30051956
• LogD (pH = 7.4): 0.97569764
• Log P: 1.002348
• 摩尔折射率: 85.6462 cm^3
• 极化性: 31.18132 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: 0.7
• LOG S: -2.0
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6