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

• ChemBase编号: 671231
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1c(c2c(s1)ncn(c2=O)C)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1sc2c(c1C)c(=O)n(cn2)C)C1CC1
• InChI: InChI=1S/C19H18N6OS/c1-10-8-20-7-6-13(10)25-17(22-16(23-25)12-4-5-12)15-11(2)14-18(27-15)21-9-24(3)19(14)26/h6-9,12H,4-5H2,1-3H3
• InChIKey: UQAUMMYWIBIFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,5-dimethylthieno[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): 1.8500303
• LogD (pH = 7.4): 2.4336393
• Log P: 2.8392048
• 摩尔折射率: 116.4324 cm^3
• 极化性: 39.33461 Å^3
• 极化表面积: 76.27 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.03
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 3