N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 842795
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C17H24N6O2S/c1-13-15(26-12-19-13)3-6-21(2)17(25)11-23-16(24)9-14(10-20-23)22-7-4-18-5-8-22/h9-10,12,18H,3-8,11H2,1-2H3
• InChIKey: LCNSNGUCRGAUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.645094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9049692
• LogD (pH = 7.4): -2.4140477
• Log P: -0.87947243
• 摩尔折射率: 102.0694 cm^3
• 极化性: 37.97709 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.61
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6