N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 665799
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c(nc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C16H17N5O2S/c1-9(13-7-21-16(20-13)24-8-17-21)18-14(22)11-6-10-4-3-5-12(10)19-15(11)23-2/h6-9H,3-5H2,1-2H3,(H,18,22)
• InChIKey: MTNVTZGSAALVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.327142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.33142
• LogD (pH = 7.4): 2.3324249
• Log P: 2.3324382
• 摩尔折射率: 111.2457 cm^3
• 极化性: 33.563087 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.59
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4