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

• ChemBase编号: 465305
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: n12c(nc(cc1=O)Cn1c(=O)cc(cn1)N(C)C)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H15N5O2S/c1-9-7-18-12(20)4-10(16-14(18)22-9)8-19-13(21)5-11(6-15-19)17(2)3/h4-7H,8H2,1-3H3
• InChIKey: DOUZTYKYUNMZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)pyridazin-3-one
• 别名: 7-{[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]methyl}-2-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): 0.4420574
• LogD (pH = 7.4): 0.44205767
• Log P: 0.44205767
• 摩尔折射率: 89.1943 cm^3
• 极化性: 31.753643 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: -0.69
• LOG S: -2.23
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3