2-amino-N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 670311
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc3c(s1)CCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H20N6OS/c1-2-23-15-12(22-17(23)18)8-10(9-20-15)16(24)19-7-6-14-21-11-4-3-5-13(11)25-14/h8-9H,2-7H2,1H3,(H2,18,22)(H,19,24)
• InChIKey: GOODEMUULPPBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.368161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5904462
• LogD (pH = 7.4): 1.6264248
• Log P: 1.626904
• 摩尔折射率: 96.8012 cm^3
• 极化性: 36.383064 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.17
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5