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

• ChemBase编号: 403369
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(NC(=O)c2n3c(ccn3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc2n1ncc2)NC1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H19N7O2/c18-17-21-14(10-15(25)22-17)23-8-5-11(6-9-23)20-16(26)13-3-1-2-12-4-7-19-24(12)13/h1-4,7,10-11H,5-6,8-9H2,(H,20,26)(H3,18,21,22,25)
• InChIKey: WYIJIZGGGPKIJK-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]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-7-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): -0.21960396
• LogD (pH = 7.4): -0.1466734
• Log P: -0.1368967
• 摩尔折射率: 116.4473 cm^3
• 极化性: 35.91323 Å^3
• 极化表面积: 117.12 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: -0.14
• LOG S: -2.97
• 极化表面积: 121.41 Å^2
• 可自由旋转的化学键: 3