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

• ChemBase编号: 862895
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1c(N2CC(OCC2)CCNc2c(C#N)ccc(n2)C)cnn(c1=O)C
• Canonical SMILES: N#Cc1ccc(nc1NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-13-3-4-14(10-19)18(22-13)20-6-5-16-12-24(7-8-26-16)15-9-17(25)23(2)21-11-15/h3-4,9,11,16H,5-8,12H2,1-2H3,(H,20,22)
• InChIKey: ATKBVPMWDLTIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carbonitrile
• 别名: 6-methyl-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: 18.814426
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.13478851
• LogD (pH = 7.4): 0.1422078
• Log P: 0.14230323
• 摩尔折射率: 100.9144 cm^3
• 极化性: 36.52565 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: 1.46
• LOG S: -3.3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 5