N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 487068
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)NCCSc1nccn1C
• InChI: InChI=1S/C16H22N6O3S/c1-20-4-2-18-16(20)26-9-3-17-14(23)12-22-15(24)10-13(11-19-22)21-5-7-25-8-6-21/h2,4,10-11H,3,5-9,12H2,1H3,(H,17,23)
• InChIKey: CRDNJXWNPOIDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.976132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93938935
• LogD (pH = 7.4): -0.76463515
• Log P: -0.7617487
• 摩尔折射率: 100.8057 cm^3
• 极化性: 37.43786 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.96
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7