2-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 777474
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: n12c(sc(n2)CC)nc(cc1=O)Cn1c(=O)cc(cn1)N1CCOCC1
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C16H18N6O3S/c1-2-13-19-22-15(24)7-11(18-16(22)26-13)10-21-14(23)8-12(9-17-21)20-3-5-25-6-4-20/h7-9H,2-6,10H2,1H3
• InChIKey: JREXPXIUMOYXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-ethyl-7-[(4-morpholin-4-yl-6-oxopyridazin-1(6H)-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.530037
• LogD (pH = 7.4): 0.5300371
• Log P: 0.5300371
• 摩尔折射率: 99.8976 cm^3
• 极化性: 36.441273 Å^3
• 极化表面积: 90.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.98
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4