2-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 492681
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(nc(on1)CNC(=O)c1c(nc2c(c1)CCC2)OC)c1ncccn1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H16N6O3/c1-25-17-11(8-10-4-2-5-12(10)21-17)16(24)20-9-13-22-15(23-26-13)14-18-6-3-7-19-14/h3,6-8H,2,4-5,9H2,1H3,(H,20,24)
• InChIKey: KOMPVFGLABFODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.966814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.902366
• LogD (pH = 7.4): 1.9029033
• Log P: 1.9029113
• 摩尔折射率: 114.0163 cm^3
• 极化性: 33.927177 Å^3
• 极化表面积: 115.92 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: 8
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.15
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 5