7-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 623500
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: n12c(nc(cc1=O)CN(C(c1nc(sc1C)C)C)C)sc(c2)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(Cc1cc(=O)n2c(n1)sc(c2)C)C)C
• InChI: InChI=1S/C16H20N4OS2/c1-9-7-20-14(21)6-13(18-16(20)22-9)8-19(5)10(2)15-11(3)23-12(4)17-15/h6-7,10H,8H2,1-5H3
• InChIKey: JPOKJOMHUOYQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.237679
• LogD (pH = 7.4): 2.8165677
• Log P: 2.8323283
• 摩尔折射率: 97.9203 cm^3
• 极化性: 36.50587 Å^3
• 极化表面积: 48.8 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4