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

• ChemBase编号: 672467
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n12c(sc(n1)C1CC1)nc(cc2=O)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cc(=O)n2c(n1)sc(n2)C1CC1)C
• InChI: InChI=1S/C15H16N6O2S/c1-19(2)11-6-12(22)20(16-7-11)8-10-5-13(23)21-15(17-10)24-14(18-21)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: URRAXGNBRNGUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(dimethylamino)pyridazin-3-one
• 别名: 2-cyclopropyl-7-{[4-(dimethylamino)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8277978
• LogD (pH = 7.4): 0.82779795
• Log P: 0.82779795
• 摩尔折射率: 93.5954 cm^3
• 极化性: 33.87767 Å^3
• 极化表面积: 80.94 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: 5
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.46
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 4