6-[1-(4-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 615671
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(c2c(=O)n3c(nc2)scc3)n(nc(n1)CC(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1cnc2n(c1=O)ccs2)CC(C)C
• InChI: InChI=1S/C19H19N5O2S/c1-12(2)10-16-21-17(15-11-20-19-23(18(15)25)8-9-27-19)24(22-16)13-4-6-14(26-3)7-5-13/h4-9,11-12H,10H2,1-3H3
• InChIKey: MZSGDVXTSHQGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[2-(4-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-[3-isobutyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

Provided by Chembridge

• LOG S: -4.86
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.37

JChem

• 摩尔折射率: 106.1445 cm^3
• 极化性: 40.534668 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6827602
• LogD (pH = 7.4): 4.6827602
• Log P: 4.6827602