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

• ChemBase编号: 599224
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1c(N2CC(OCC2)CCNc2c(c(ncc2)OC)C#N)cnn(c1=O)C
• Canonical SMILES: N#Cc1c(NCCC2OCCN(C2)c2cnn(c(=O)c2)C)ccnc1OC
• InChI: InChI=1S/C18H22N6O3/c1-23-17(25)9-13(11-22-23)24-7-8-27-14(12-24)3-5-20-16-4-6-21-18(26-2)15(16)10-19/h4,6,9,11,14H,3,5,7-8,12H2,1-2H3,(H,20,21)
• InChIKey: STIDQIQGRORSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile
• 别名: 2-methoxy-4-({2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}amino)nicotinonitrile

理论计算性质

JChem

• Log P: -0.1467382
• 摩尔折射率: 102.7861 cm^3
• 极化性: 37.31065 Å^3
• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.14938867
• LogD (pH = 7.4): -0.14677168

Provided by Chembridge

• Log P: 1.71
• LOG S: -3.63
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1