2-amino-3-ethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 664481
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCSc1ccc(cc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCSc1ccc(cc1)C
• InChI: InChI=1S/C19H23N5OS/c1-3-24-17-16(23-19(24)20)11-14(12-22-17)18(25)21-9-4-10-26-15-7-5-13(2)6-8-15/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,20,23)(H,21,25)
• InChIKey: GSKIIHXFXSOVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-{3-[(4-methylphenyl)thio]propyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.373521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.783297
• LogD (pH = 7.4): 2.81849
• Log P: 2.8189592
• 摩尔折射率: 107.362 cm^3
• 极化性: 40.58723 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.79
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7