6-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 468355
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1c(N2CC(OCC2)CCNc2ncc(C#N)cc2)cnn(c1=O)C
• Canonical SMILES: N#Cc1ccc(nc1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N6O2/c1-22-17(24)8-14(11-21-22)23-6-7-25-15(12-23)4-5-19-16-3-2-13(9-18)10-20-16/h2-3,8,10-11,15H,4-7,12H2,1H3,(H,19,20)
• InChIKey: LYGHNRRGXAFUSD-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-3-carbonitrile
• IUPAC传统名: 6-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile
• 别名: 6-({2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.88632
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.010211595
• LogD (pH = 7.4): 0.010923971
• Log P: 0.010933062
• 摩尔折射率: 96.3229 cm^3
• 极化性: 34.76414 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: 1.16
• LOG S: -2.94
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 5