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

• ChemBase编号: 394792
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H18N4OS/c1-11-9-21-10-12(5-6-15(21)19-11)17(22)18-8-7-16-20-13-3-2-4-14(13)23-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,22)
• InChIKey: ZTXKKXKXSJIJPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0148494
• LogD (pH = 7.4): 1.6516339
• Log P: 1.672722
• 摩尔折射率: 90.7459 cm^3
• 极化性: 33.593845 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.99
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4