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

• ChemBase编号: 625674
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1c(N2CC(OCC2)CCNc2nnc(cc2)C)cnn(c1=O)C
• Canonical SMILES: Cc1ccc(nn1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O2/c1-12-3-4-15(20-19-12)17-6-5-14-11-22(7-8-24-14)13-9-16(23)21(2)18-10-13/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,17,20)
• InChIKey: MFWRNVQZSGKXED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.864658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.73138714
• LogD (pH = 7.4): -0.6940602
• Log P: -0.6935629
• 摩尔折射率: 95.0561 cm^3
• 极化性: 33.81603 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: -0.01
• LOG S: -2.91
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5