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

• ChemBase编号: 663921
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1c(N2CC(OCC2)CCNc2nc(C#N)ccc2)cnn(c1=O)C
• Canonical SMILES: N#Cc1cccc(n1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N6O2/c1-22-17(24)9-14(11-20-22)23-7-8-25-15(12-23)5-6-19-16-4-2-3-13(10-18)21-16/h2-4,9,11,15H,5-8,12H2,1H3,(H,19,21)
• InChIKey: VLPRZADPNMEYQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.39630154
• LogD (pH = 7.4): 0.39677733
• Log P: 0.39678338
• 摩尔折射率: 95.9509 cm^3
• 极化性: 34.769985 Å^3
• 极化表面积: 93.85 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: 1
• Log P: 1.34
• LOG S: -3.09
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 5