2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-4-carboxamide

• ChemBase编号: 711340
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1c(N2CC(OCC2)CCNc2nccc(C(=O)N)c2)cnn(c1=O)C
• Canonical SMILES: NC(=O)c1ccnc(c1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O3/c1-22-16(24)9-13(10-21-22)23-6-7-26-14(11-23)3-5-20-15-8-12(17(18)25)2-4-19-15/h2,4,8-10,14H,3,5-7,11H2,1H3,(H2,18,25)(H,19,20)
• InChIKey: JGMHWNUHCZSIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-4-carboxamide
• IUPAC传统名: 2-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-4-carboxamide
• 别名: 2-({2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}amino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.87749
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0937629
• LogD (pH = 7.4): -0.99593604
• Log P: -0.9945228
• 摩尔折射率: 99.6797 cm^3
• 极化性: 35.80434 Å^3
• 极化表面积: 113.15 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: 2
• Log P: 0.23
• LOG S: -3.32
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 6