3-[1-(1H-imidazol-1-yl)butan-2-yl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 733792
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c12c(=O)n(cnc1c(cs2)C)C(Cn1cncc1)CC
• Canonical SMILES: CCC(n1cnc2c(c1=O)scc2C)Cn1cncc1
• InChI: InChI=1S/C14H16N4OS/c1-3-11(6-17-5-4-15-8-17)18-9-16-12-10(2)7-20-13(12)14(18)19/h4-5,7-9,11H,3,6H2,1-2H3
• InChIKey: SECPAZJDVXFPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-1-yl)butan-2-yl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(imidazol-1-yl)butan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[1-(1H-imidazol-1-ylmethyl)propyl]-7-methylthieno[3,2-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): 1.6888502
• LogD (pH = 7.4): 2.153667
• Log P: 2.2207448
• 摩尔折射率: 80.6105 cm^3
• 极化性: 29.219599 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.55
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4