N-benzyl-N-methyl-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 824099
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(nc2n(c1CNCCc1ncsc1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCc1ncsc1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H23N5OS/c1-26(14-17-7-3-2-4-8-17)22(28)21-19(27-12-6-5-9-20(27)25-21)13-23-11-10-18-15-29-16-24-18/h2-9,12,15-16,23H,10-11,13-14H2,1H3
• InChIKey: AXAISPAUTTUWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3935901
• LogD (pH = 7.4): 1.3047028
• Log P: 2.3479657
• 摩尔折射率: 116.1725 cm^3
• 极化性: 43.733852 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.31
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8