2-{[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 567900
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(nc2c(c1)CCC2)NCc1onc(c1)CC)C(=O)N
• Canonical SMILES: CCc1noc(c1)CNc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C15H18N4O2/c1-2-10-7-11(21-19-10)8-17-15-12(14(16)20)6-9-4-3-5-13(9)18-15/h6-7H,2-5,8H2,1H3,(H2,16,20)(H,17,18)
• InChIKey: IGXZKOUYDPPDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{[(3-ethyl-5-isoxazolyl)methyl]amino}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3411212
• LogD (pH = 7.4): 2.0232906
• Log P: 2.0459764
• 摩尔折射率: 81.0947 cm^3
• 极化性: 29.10436 Å^3
• 极化表面积: 94.04 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: 1.96
• LOG S: -2.96
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5