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

• ChemBase编号: 734331
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)ccc(=O)n1C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(=O)n(n1)C)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-24(14-15-7-4-3-5-8-15)19-16(9-6-12-21-19)13-22-20(27)17-10-11-18(26)25(2)23-17/h3-12H,13-14H2,1-2H3,(H,22,27)
• InChIKey: RDDKFOZRYWUPJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.737831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5483475
• LogD (pH = 7.4): 2.2132022
• Log P: 2.2368813
• 摩尔折射率: 105.6583 cm^3
• 极化性: 38.908245 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 1.58
• LOG S: -4.82
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6