N-benzyl-N-methyl-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 398268
• 分子式: C21H23N7OS
• 平均质量: 421.51862
• 单一同位素质量: 421.16847939
• SMILES: c1(nc2n(c1CNCCSc1ncn[nH]1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCSc1ncn[nH]1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H23N7OS/c1-27(14-16-7-3-2-4-8-16)20(29)19-17(28-11-6-5-9-18(28)25-19)13-22-10-12-30-21-23-15-24-26-21/h2-9,11,15,22H,10,12-14H2,1H3,(H,23,24,26)
• InChIKey: XFEKISXUDYLKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.189411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42259762
• LogD (pH = 7.4): 0.9581181
• Log P: 1.0276057
• 摩尔折射率: 121.5602 cm^3
• 极化性: 45.043453 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -4.17
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 9