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

• ChemBase编号: 768753
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1cc(c2nc(sc2)C)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-20-16(11-26-12)13-5-4-6-14(7-13)21-17(24)10-23-18(25)8-15(9-19-23)22(2)3/h4-9,11H,10H2,1-3H3,(H,21,24)
• InChIKey: ILZQZULQYWJANI-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-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.68485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3290784
• LogD (pH = 7.4): 1.3295165
• Log P: 1.3295448
• 摩尔折射率: 103.327 cm^3
• 极化性: 38.845917 Å^3
• 极化表面积: 77.9 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: 1.03
• LOG S: -2.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5