N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 683583
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H24N6O/c25-18(15-12-22-24-10-2-1-5-16(15)24)19-7-6-14-11-17(21-13-20-14)23-8-3-4-9-23/h11-13H,1-10H2,(H,19,25)
• InChIKey: UJUNMAAIEMDCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.715024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3313053
• LogD (pH = 7.4): 1.3954047
• Log P: 1.3962879
• 摩尔折射率: 109.2168 cm^3
• 极化性: 35.7345 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5