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

• ChemBase编号: 473795
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n12c(c(cn1)CNc1cc(C(=O)NCc3ncccc3)ncc1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)NCc1cnn2c1cccc2)NCc1ccccn1
• InChI: InChI=1S/C20H18N6O/c27-20(24-14-17-5-1-3-8-21-17)18-11-16(7-9-22-18)23-12-15-13-25-26-10-4-2-6-19(15)26/h1-11,13H,12,14H2,(H,22,23)(H,24,27)
• InChIKey: JTIAQWJEVFGGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(pyrazolo[1,5-a]pyridin-3-ylmethyl)amino]-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.437352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4389464
• LogD (pH = 7.4): 1.5299413
• Log P: 1.5312011
• 摩尔折射率: 114.164 cm^3
• 极化性: 38.990124 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.28
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 6