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

• ChemBase编号: 399418
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1c(c2c(s1)ncn(c2=O)C)C
• Canonical SMILES: CC(c1nn(c(n1)c1sc2c(c1C)c(=O)n(cn2)C)c1ccccn1)C
• InChI: InChI=1S/C18H18N6OS/c1-10(2)15-21-16(24(22-15)12-7-5-6-8-19-12)14-11(3)13-17(26-14)20-9-23(4)18(13)25/h5-10H,1-4H3
• InChIKey: JZPBJMYUHYEJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-(3-isopropyl-1-pyridin-2-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): 3.4361546
• LogD (pH = 7.4): 3.4362066
• Log P: 3.4362073
• 摩尔折射率: 113.5069 cm^3
• 极化性: 37.644596 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: 2.41
• LOG S: -3.93
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 3