N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 739291
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)CCc1c(ncs1)C)c(c(s2)C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H20N4O2S2/c1-9-11(3)25-17-15(9)16(23)20-13(21-17)6-7-18-14(22)5-4-12-10(2)19-8-24-12/h8H,4-7H2,1-3H3,(H,18,22)(H,20,21,23)
• InChIKey: MVISZLBKVKFXPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2115197
• LogD (pH = 7.4): 2.2096434
• Log P: 2.212401
• 摩尔折射率: 100.3169 cm^3
• 极化性: 36.82377 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6