N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 565133
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c12nc(cn1ccs2)CNC(=O)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H16N4O2S/c1-22-15-12(7-10-3-2-4-13(10)19-15)14(21)17-8-11-9-20-5-6-23-16(20)18-11/h5-7,9H,2-4,8H2,1H3,(H,17,21)
• InChIKey: WJVMZFIOZPQPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7636958
• LogD (pH = 7.4): 1.7740928
• Log P: 1.7742275
• 摩尔折射率: 98.6551 cm^3
• 极化性: 32.565136 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.81
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4