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

• ChemBase编号: 476754
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(c(nc[nH]1)C)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C(c1[nH]cnc1C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O3/c1-11-15(19-10-18-11)16(24)17-4-3-13-9-22(5-6-25-13)12-7-14(23)21(2)20-8-12/h7-8,10,13H,3-6,9H2,1-2H3,(H,17,24)(H,18,19)
• InChIKey: HHKLGCTXOJFDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8236194
• LogD (pH = 7.4): -1.6896952
• Log P: -1.6875087
• 摩尔折射率: 93.6498 cm^3
• 极化性: 34.172146 Å^3
• 极化表面积: 102.92 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: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.92
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5