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

• ChemBase编号: 699480
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1c(N2CC(OCC2)CCNc2c(C#N)cccn2)cnn(c1=O)C
• Canonical SMILES: N#Cc1cccnc1NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N6O2/c1-22-16(24)9-14(11-21-22)23-7-8-25-15(12-23)4-6-20-17-13(10-18)3-2-5-19-17/h2-3,5,9,11,15H,4,6-8,12H2,1H3,(H,19,20)
• InChIKey: UFHYANXMCQPEGJ-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-3-carbonitrile
• IUPAC传统名: 2-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile
• 别名: 2-({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: 18.617872
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.009507938
• LogD (pH = 7.4): 0.010915089
• Log P: 0.010933062
• 摩尔折射率: 96.3229 cm^3
• 极化性: 34.766006 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: 1.0
• LOG S: -2.8
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 5