methyl 2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyridine-4-carboxylate

• ChemBase编号: 426329
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: c12n(ncc1CNc1nccc(C(=O)OC)c1)cccn2
• Canonical SMILES: COC(=O)c1ccnc(c1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C14H13N5O2/c1-21-14(20)10-3-5-15-12(7-10)17-8-11-9-18-19-6-2-4-16-13(11)19/h2-7,9H,8H2,1H3,(H,15,17)
• InChIKey: ADBRLVDFHQAKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyridine-4-carboxylate
• IUPAC传统名: methyl 2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyridine-4-carboxylate
• 别名: methyl 2-[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]isonicotinate

理论计算性质

JChem

• Acid pKa: 18.639042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1449159
• LogD (pH = 7.4): 1.2292883
• Log P: 1.2304859
• 摩尔折射率: 88.7619 cm^3
• 极化性: 28.516785 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.63
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5