2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(2-methylpiperidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 406534
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(=O)(N1C(C)CCCC1)c1c(NC(=O)Cn2c(=O)cc(cn2)N(C)C)cccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1ccccc1C(=O)N1CCCCC1C
• InChI: InChI=1S/C21H27N5O3/c1-15-8-6-7-11-25(15)21(29)17-9-4-5-10-18(17)23-19(27)14-26-20(28)12-16(13-22-26)24(2)3/h4-5,9-10,12-13,15H,6-8,11,14H2,1-3H3,(H,23,27)
• InChIKey: SPSFOQYIIJUSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(2-methylpiperidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(2-methylpiperidine-1-carbonyl)phenyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-{2-[(2-methylpiperidin-1-yl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.527614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7295446
• LogD (pH = 7.4): 1.7295133
• Log P: 1.7295452
• 摩尔折射率: 114.3463 cm^3
• 极化性: 41.54126 Å^3
• 极化表面积: 85.32 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: 1
• Log P: 0.56
• LOG S: -2.57
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5