5-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 520495
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2sc(cc2)C)cnn(c1=O)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-3-4-15(25-12)17(23)18-6-5-14-11-21(7-8-24-14)13-9-16(22)20(2)19-10-13/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,18,23)
• InChIKey: SCCJORLLALZFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}thiophene-2-carboxamide
• 别名: 5-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.575434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93833137
• LogD (pH = 7.4): 0.93833214
• Log P: 0.9383322
• 摩尔折射率: 98.1722 cm^3
• 极化性: 35.999428 Å^3
• 极化表面积: 74.24 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: 1.19
• LOG S: -2.85
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5