2-amino-3-ethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 485377
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1c(ccs1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C16H19N5OS/c1-3-21-14-12(20-16(21)17)8-11(9-19-14)15(22)18-6-4-13-10(2)5-7-23-13/h5,7-9H,3-4,6H2,1-2H3,(H2,17,20)(H,18,22)
• InChIKey: QKYYOOLBIXLQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(3-methylthiophen-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(3-methyl-2-thienyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.3689575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3231933
• LogD (pH = 7.4): 2.358386
• Log P: 2.3588552
• 摩尔折射率: 91.9674 cm^3
• 极化性: 34.362396 Å^3

Provided by Chembridge

• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.88