3-[(1-acetylpiperidin-3-yl)methyl]-6-ethyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 751433
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c12c(ncn(c1=O)CC1CN(C(=O)C)CCC1)sc(c2c1ccccc1)CC
• Canonical SMILES: CCc1sc2c(c1c1ccccc1)c(=O)n(cn2)CC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C22H25N3O2S/c1-3-18-19(17-9-5-4-6-10-17)20-21(28-18)23-14-25(22(20)27)13-16-8-7-11-24(12-16)15(2)26/h4-6,9-10,14,16H,3,7-8,11-13H2,1-2H3
• InChIKey: BLJVIGCWYGRQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-3-yl)methyl]-6-ethyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(1-acetylpiperidin-3-yl)methyl]-6-ethyl-5-phenylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(1-acetylpiperidin-3-yl)methyl]-6-ethyl-5-phenylthieno[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): 3.3881328
• LogD (pH = 7.4): 3.3883655
• Log P: 3.3883686
• 摩尔折射率: 113.2198 cm^3
• 极化性: 43.418365 Å^3
• 极化表面积: 52.98 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: 2.2
• LOG S: -3.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4