N5-(2-ethyl-1H-1,3-benzodiazol-6-yl)-N2-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide

• ChemBase编号: 455796
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)Nc1cc3[nH]c(nc3cc1)CC)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)Nc1ccc2c(c1)[nH]c(n2)CC
• InChI: InChI=1S/C19H21N5O2S/c1-3-17-22-13-5-4-12(9-14(13)23-17)21-19(26)24-7-6-15-11(10-24)8-16(27-15)18(25)20-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: MOFVIPOHQYUMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(2-ethyl-1H-1,3-benzodiazol-6-yl)-N2-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• IUPAC传统名: N5-(2-ethyl-3H-1,3-benzodiazol-5-yl)-N2-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• 别名: N~5~-(2-ethyl-1H-benzimidazol-6-yl)-N~2~-methyl-6,7-dihydrothieno[3,2-c]pyridine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.227521
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5990746
• LogD (pH = 7.4): 2.2917988
• Log P: 2.3186202
• 摩尔折射率: 106.0509 cm^3
• 极化性: 40.160397 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 1.17
• LOG S: -3.0
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3