2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide

• ChemBase编号: 781707
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H20N6O2/c1-13-20-8-7-17(22-13)14-5-4-6-15(9-14)23-18(26)12-25-19(27)10-16(11-21-25)24(2)3/h4-11H,12H2,1-3H3,(H,23,26)
• InChIKey: YEIKOOWPPAMSQF-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-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(2-methyl-4-pyrimidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.685053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4231272
• LogD (pH = 7.4): 1.4247254
• Log P: 1.4247686
• 摩尔折射率: 104.9666 cm^3
• 极化性: 39.281773 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.4
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5