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

• ChemBase编号: 392220
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12c(=O)n(cnc2cc(s1)C(C)(C)C)C(Cc1nccnc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)sc(c2)C(C)(C)C)Cc1cnccn1
• InChI: InChI=1S/C17H20N4OS/c1-11(7-12-9-18-5-6-19-12)21-10-20-13-8-14(17(2,3)4)23-15(13)16(21)22/h5-6,8-11H,7H2,1-4H3
• InChIKey: GARZHZBKISSZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-3-[1-(pyrazin-2-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-one
• 别名: 6-tert-butyl-3-(1-methyl-2-pyrazin-2-ylethyl)thieno[3,2-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): 2.5627441
• LogD (pH = 7.4): 2.56298
• Log P: 2.5629828
• 摩尔折射率: 92.0308 cm^3
• 极化性: 34.27946 Å^3
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.38
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 4