N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 527787
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)C1c2nc[nH]c2CCN1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H16N6O2S/c1-21(6-10-19-9-3-5-24-13(9)14(22)20-10)15(23)12-11-8(2-4-16-12)17-7-18-11/h3,5,7,12,16H,2,4,6H2,1H3,(H,17,18)(H,19,20,22)
• InChIKey: YPMFKERRVYACMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.970749
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.020275
• LogD (pH = 7.4): -0.86748606
• Log P: -0.7518369
• 摩尔折射率: 90.3525 cm^3
• 极化性: 33.148567 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.7
• LOG S: -1.57
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 3