N-[2-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 711037
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(N(C(=O)c2sccc2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C(=O)c1cccs1)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H20N4O2S/c1-23(20(26)16-9-6-12-27-16)15-8-3-2-7-14(15)19(25)22-18-13-21-17-10-4-5-11-24(17)18/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,22,25)
• InChIKey: RFBCHMZWSJNMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]-N-methylthiophene-2-carboxamide
• 别名: N-methyl-N-{2-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]phenyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.369218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2582738
• LogD (pH = 7.4): 2.8945274
• Log P: 2.9230962
• 摩尔折射率: 106.1726 cm^3
• 极化性: 39.373238 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4