5-(2-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 353327
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1c(N2CC(OCC2)CCNc2c(c(ncn2)C)C)cnn(c1=O)C
• Canonical SMILES: Cc1ncnc(c1C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-12-13(2)19-11-20-17(12)18-5-4-15-10-23(6-7-25-15)14-8-16(24)22(3)21-9-14/h8-9,11,15H,4-7,10H2,1-3H3,(H,18,19,20)
• InChIKey: OWJOUKQOMASGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(5,6-dimethylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[(5,6-dimethyl-4-pyrimidinyl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4575548
• LogD (pH = 7.4): 0.07961336
• Log P: 0.0937905
• 摩尔折射率: 99.0552 cm^3
• 极化性: 35.56597 Å^3
• 极化表面积: 82.95 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: 1.28
• LOG S: -2.8
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5