6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 420994
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12c(sc(c1C)C(=O)N1CC(c3n(ccn3)CC)CCC1)ncn(c2=O)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C19H23N5O2S/c1-4-23-9-7-20-16(23)13-6-5-8-24(10-13)19(26)15-12(2)14-17(27-15)21-11-22(3)18(14)25/h7,9,11,13H,4-6,8,10H2,1-3H3
• InChIKey: BXYHRUJFVWBGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3,5-dimethylthieno[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): 1.1805452
• LogD (pH = 7.4): 1.8203456
• Log P: 1.8493974
• 摩尔折射率: 106.4419 cm^3
• 极化性: 38.66909 Å^3
• 极化表面积: 70.8 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: 0.68
• LOG S: -2.59
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3