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

• ChemBase编号: 695679
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c12c(ncn(c1=O)C(Cc1nccnc1)C)sc(c2C)C
• Canonical SMILES: CC(n1cnc2c(c1=O)c(C)c(s2)C)Cc1cnccn1
• InChI: InChI=1S/C15H16N4OS/c1-9(6-12-7-16-4-5-17-12)19-8-18-14-13(15(19)20)10(2)11(3)21-14/h4-5,7-9H,6H2,1-3H3
• InChIKey: AAJPNSBMTZKBLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0778503
• LogD (pH = 7.4): 2.0783198
• Log P: 2.078326
• 摩尔折射率: 83.0541 cm^3
• 极化性: 30.534658 Å^3
• 极化表面积: 58.45 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.42
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3