2-amino-3-ethyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 613015
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(sc1)CCC)c2)N)CC
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C16H20N6OS/c1-3-5-13-20-11(9-24-13)8-19-15(23)10-6-12-14(18-7-10)22(4-2)16(17)21-12/h6-7,9H,3-5,8H2,1-2H3,(H2,17,21)(H,19,23)
• InChIKey: OLLKQMWSCFOEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6159351
• LogD (pH = 7.4): 1.6518466
• Log P: 1.652325
• 摩尔折射率: 93.5257 cm^3
• 极化性: 35.34526 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.148811

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.71
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6