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

• ChemBase编号: 656359
• 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)N(CCc1c(ncs1)C)C)ncn(c2=O)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)CCc1scnc1C
• InChI: InChI=1S/C16H18N4O2S2/c1-9-12-14(17-7-20(4)15(12)21)24-13(9)16(22)19(3)6-5-11-10(2)18-8-23-11/h7-8H,5-6H2,1-4H3
• InChIKey: VENCEGAWWQDXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7740854
• LogD (pH = 7.4): 1.7744411
• Log P: 1.7744457
• 摩尔折射率: 96.8209 cm^3
• 极化性: 34.88322 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.83
• LOG S: -2.55
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4