2-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 719298
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n12c(nc(cc1=O)Cn1c(=O)cc(cn1)N1CCCC1)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H17N5O2S/c1-11-9-20-14(22)6-12(18-16(20)24-11)10-21-15(23)7-13(8-17-21)19-4-2-3-5-19/h6-9H,2-5,10H2,1H3
• InChIKey: QNOHTSUVYITZFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84785485
• LogD (pH = 7.4): 0.84785515
• Log P: 0.84785515
• 摩尔折射率: 96.7353 cm^3
• 极化性: 34.7024 Å^3
• 极化表面积: 68.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.6
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3