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

• ChemBase编号: 775805
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)ccc(=O)[nH]1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(=O)[nH]n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-24(13-14-6-3-2-4-7-14)18-15(8-5-11-20-18)12-21-19(26)16-9-10-17(25)23-22-16/h2-11H,12-13H2,1H3,(H,21,26)(H,23,25)
• InChIKey: FXNXSXLUOWHJAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.697293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3246471
• LogD (pH = 7.4): 1.9875908
• Log P: 2.0132053
• 摩尔折射率: 100.7616 cm^3
• 极化性: 37.068886 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: 1.35
• LOG S: -4.54
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6