N-[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 728593
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(NC(=O)c2c3n(nc2)CCCC3)CC1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NC1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H23N7O2/c18-17-21-14(9-15(25)22-17)23-7-4-11(5-8-23)20-16(26)12-10-19-24-6-2-1-3-13(12)24/h9-11H,1-8H2,(H,20,26)(H3,18,21,22,25)
• InChIKey: JXTPYLKCVNXEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.05374
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5494759
• LogD (pH = 7.4): -0.47564852
• Log P: -0.46585545
• 摩尔折射率: 118.0964 cm^3
• 极化性: 35.623497 Å^3
• 极化表面积: 117.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.97
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 3