N-methyl-5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 820617
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12n(c(CC(=O)N3Cc4c(sc(c4)C(=O)NC)CC3)cn1)cccc2C
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H20N4O2S/c1-12-4-3-6-23-14(10-21-18(12)23)9-17(24)22-7-5-15-13(11-22)8-16(26-15)19(25)20-2/h3-4,6,8,10H,5,7,9,11H2,1-2H3,(H,20,25)
• InChIKey: ISZNTKBKNIYCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5608561
• LogD (pH = 7.4): 1.3038322
• Log P: 1.3551285
• 摩尔折射率: 102.46 cm^3
• 极化性: 37.70151 Å^3
• 极化表面积: 66.71 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: 1
• Log P: 1.42
• LOG S: -3.1
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3