6-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 482586
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n12c(c(cn1)CNc1ncc(C(=O)NCCCc3ncccc3)cc1)cccc2
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cnn2c1cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C22H22N6O/c29-22(24-12-5-7-19-6-1-3-11-23-19)17-9-10-21(25-14-17)26-15-18-16-27-28-13-4-2-8-20(18)28/h1-4,6,8-11,13-14,16H,5,7,12,15H2,(H,24,29)(H,25,26)
• InChIKey: KWTVZNAYFXVAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(pyrazolo[1,5-a]pyridin-3-ylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.634016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.098307
• LogD (pH = 7.4): 2.2630985
• Log P: 2.2654822
• 摩尔折射率: 124.3039 cm^3
• 极化性: 42.675137 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.19
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 8