3,5-dimethyl-6-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 488773
• 分子式: C20H16N6OS
• 平均质量: 388.44564
• 单一同位素质量: 388.11063016
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)c1c(c2c(s1)ncn(c2=O)C)C
• Canonical SMILES: Cc1nc(n(n1)c1cccc2c1nccc2)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C20H16N6OS/c1-11-15-19(22-10-25(3)20(15)27)28-17(11)18-23-12(2)24-26(18)14-8-4-6-13-7-5-9-21-16(13)14/h4-10H,1-3H3
• InChIKey: IRDKPXIMUUVAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3,5-dimethyl-6-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3,5-dimethyl-6-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0099514
• LogD (pH = 7.4): 3.0121555
• Log P: 3.0121837
• 摩尔折射率: 120.0702 cm^3
• 极化性: 42.118423 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.44
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 2