N-ethyl-3,5-dimethyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 660344
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c12c(sc(c1C)C(=O)N(C/C=C/c1ccccc1)CC)ncn(c2=O)C
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-4-23(12-8-11-15-9-6-5-7-10-15)20(25)17-14(2)16-18(26-17)21-13-22(3)19(16)24/h5-11,13H,4,12H2,1-3H3/b11-8+
• InChIKey: MNPLQNLXGAOFKI-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,5-dimethyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-3,5-dimethyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-ethyl-3,5-dimethyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5298655
• LogD (pH = 7.4): 3.5299053
• Log P: 3.5299058
• 摩尔折射率: 107.4387 cm^3
• 极化性: 38.750202 Å^3

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.94