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

• ChemBase编号: 392423
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1c(N2CC(OCC2)CCNc2ncc(C(=O)C)cc2)cnn(c1=O)C
• Canonical SMILES: CC(=O)c1ccc(nc1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O3/c1-13(24)14-3-4-17(20-10-14)19-6-5-16-12-23(7-8-26-16)15-9-18(25)22(2)21-11-15/h3-4,9-11,16H,5-8,12H2,1-2H3,(H,19,20)
• InChIKey: STPRMUDZRTYVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.090572
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.48863566
• LogD (pH = 7.4): -0.29078728
• Log P: -0.2875156
• 摩尔折射率: 101.0041 cm^3
• 极化性: 36.671513 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.71
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6