N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 655908
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)c1cn3c(ncc3)cc1)c(c(s2)C)C
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H17N5O2S/c1-10-11(2)26-18-15(10)17(25)21-13(22-18)5-6-20-16(24)12-3-4-14-19-7-8-23(14)9-12/h3-4,7-9H,5-6H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: UXOWHNYGHPQQDX-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)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.526883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0180769
• LogD (pH = 7.4): 1.6236976
• Log P: 1.6513681
• 摩尔折射率: 101.8049 cm^3
• 极化性: 36.319298 Å^3
• 极化表面积: 87.86 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: 2
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4