N-benzyl-N-methyl-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 729879
• 分子式: C24H24N4OS
• 平均质量: 416.53856
• 单一同位素质量: 416.16708241
• SMILES: c1(c(n2c(n1)cccc2)CN1Cc2c(scc2)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCc3c(C1)ccs3)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H24N4OS/c1-26(15-18-7-3-2-4-8-18)24(29)23-20(28-12-6-5-9-22(28)25-23)17-27-13-10-21-19(16-27)11-14-30-21/h2-9,11-12,14H,10,13,15-17H2,1H3
• InChIKey: VVNCUSDLTDHHRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.182436
• LogD (pH = 7.4): 3.5566413
• Log P: 3.7065063
• 摩尔折射率: 122.3915 cm^3
• 极化性: 45.72222 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.61
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5