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

• ChemBase编号: 678834
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2c3ncccc3CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCc2c1nccc2)NCCCc1ccccn1
• InChI: InChI=1S/C22H23N5O/c28-22(25-14-4-7-18-6-1-2-12-23-18)17-9-11-20(26-15-17)27-19-10-8-16-5-3-13-24-21(16)19/h1-3,5-6,9,11-13,15,19H,4,7-8,10,14H2,(H,25,28)(H,26,27)
• InChIKey: DRHWXQGLUAILCK-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-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{5H,6H,7H-cyclopenta[b]pyridin-7-ylamino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.624433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.131681
• LogD (pH = 7.4): 2.293453
• Log P: 2.295758
• 摩尔折射率: 109.3608 cm^3
• 极化性: 41.031776 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.82
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7