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

• ChemBase编号: 539510
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2c3ncccc3CC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CCc2c1nccc2
• InChI: InChI=1S/C21H23N5O2/c1-2-4-16-11-17(28-26-16)13-24-21(27)15-7-9-19(23-12-15)25-18-8-6-14-5-3-10-22-20(14)18/h3,5,7,9-12,18H,2,4,6,8,13H2,1H3,(H,23,25)(H,24,27)
• InChIKey: WLTZECNNLDDTQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.282381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3511574
• LogD (pH = 7.4): 2.465642
• Log P: 2.4673057
• 摩尔折射率: 107.7244 cm^3
• 极化性: 39.68834 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.14
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7