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

• ChemBase编号: 655390
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c12c(sc(c1C)C(=O)NCc1sc(nc1CC)C)ncn(c2=O)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C16H18N4O2S2/c1-5-10-11(23-9(3)19-10)6-17-14(21)13-8(2)12-15(24-13)18-7-20(4)16(12)22/h7H,5-6H2,1-4H3,(H,17,21)
• InChIKey: QDQABUZGAZOHTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4472685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0843139
• LogD (pH = 7.4): 2.085691
• Log P: 2.085709
• 摩尔折射率: 96.1264 cm^3
• 极化性: 34.8059 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.49
• LOG S: -3.11
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4