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

• ChemBase编号: 400960
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1csc(n1)C
• InChI: InChI=1S/C13H17N5O2S/c1-9-16-10(8-21-9)5-14-12(19)7-18-13(20)4-11(6-15-18)17(2)3/h4,6,8H,5,7H2,1-3H3,(H,14,19)
• InChIKey: NHXMNJGPVMHBBV-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-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.2674055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9161488
• LogD (pH = 7.4): -0.9151674
• Log P: -0.9151543
• 摩尔折射率: 81.0948 cm^3
• 极化性: 29.845621 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: -1.46
• LOG S: -1.51
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5