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

• ChemBase编号: 823288
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2ncc(nc2)O)cnn(c1=O)C
• Canonical SMILES: Oc1ncc(nc1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N6O4/c1-21-15(24)6-11(7-20-21)22-4-5-26-12(10-22)2-3-17-16(25)13-8-19-14(23)9-18-13/h6-9,12H,2-5,10H2,1H3,(H,17,25)(H,19,23)
• InChIKey: QIOZZCZVDREMQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.712516
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3790393
• LogD (pH = 7.4): -1.381091
• Log P: -1.3790123
• 摩尔折射率: 93.8346 cm^3
• 极化性: 34.464287 Å^3
• 极化表面积: 120.25 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: 7
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.33
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5