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

• ChemBase编号: 559470
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: c12c(ncn(c1=O)C(Cc1ncccc1)C)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)C(Cc1ccccn1)C
• InChI: InChI=1S/C15H15N3OS/c1-10(7-12-5-3-4-6-16-12)18-9-17-14-13(15(18)19)8-11(2)20-14/h3-6,8-10H,7H2,1-2H3
• InChIKey: REBAOUNECWAMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[1-(pyridin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[1-(pyridin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-methyl-3-(1-methyl-2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7382483
• LogD (pH = 7.4): 2.781989
• Log P: 2.782577
• 摩尔折射率: 80.1698 cm^3
• 极化性: 29.651337 Å^3
• 极化表面积: 45.56 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: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.45
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3