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

• ChemBase编号: 843343
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12c(sc(c2C)C(=O)N(CC)CC)ncn(c1=O)C1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C1CCN(CC1)C)CC
• InChI: InChI=1S/C18H26N4O2S/c1-5-21(6-2)18(24)15-12(3)14-16(25-15)19-11-22(17(14)23)13-7-9-20(4)10-8-13/h11,13H,5-10H2,1-4H3
• InChIKey: TUTQXBLHDWLXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-methyl-3-(1-methylpiperidin-4-yl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-5-methyl-3-(1-methylpiperidin-4-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-5-methyl-3-(1-methylpiperidin-4-yl)-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): -1.1502391
• LogD (pH = 7.4): 0.62083304
• Log P: 1.579131
• 摩尔折射率: 102.7072 cm^3
• 极化性: 37.51943 Å^3
• 极化表面积: 56.22 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: 0.46
• LOG S: -2.23
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4