N-benzyl-N-methyl-3-({[3-(methylsulfanyl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 609997
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(nc2n(c1CNCCCSC)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CSCCCNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H26N4OS/c1-24(16-17-9-4-3-5-10-17)21(26)20-18(15-22-12-8-14-27-2)25-13-7-6-11-19(25)23-20/h3-7,9-11,13,22H,8,12,14-16H2,1-2H3
• InChIKey: HSLOJUNZLZWUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[3-(methylsulfanyl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[3-(methylsulfanyl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[3-(methylthio)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27564353
• LogD (pH = 7.4): 1.3202703
• Log P: 2.6544516
• 摩尔折射率: 114.0116 cm^3
• 极化性: 43.198563 Å^3
• 极化表面积: 49.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.44
• 极化表面积: 49.64 Å^2