3,3-diethyl-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

• ChemBase编号: 397312
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1c(N2CC(OCC2)CCNC(=O)N(CC)CC)cnn(c1=O)C
• Canonical SMILES: CCN(C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)CC
• InChI: InChI=1S/C16H27N5O3/c1-4-20(5-2)16(23)17-7-6-14-12-21(8-9-24-14)13-10-15(22)19(3)18-11-13/h10-11,14H,4-9,12H2,1-3H3,(H,17,23)
• InChIKey: FSVYDIGTUCHCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea
• IUPAC传统名: 3,3-diethyl-1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}urea
• 别名: N,N-diethyl-N'-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 15.211482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6471631
• LogD (pH = 7.4): -0.64716196
• Log P: -0.6471619
• 摩尔折射率: 93.5228 cm^3
• 极化性: 34.667267 Å^3
• 极化表面积: 77.48 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6