N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 754526
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc([nH]c1=O)C(C)C)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-12(2)16-6-5-15(18(27)21-16)17(26)20-10-13-9-14-11-24(19(28)23(3)4)7-8-25(14)22-13/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,26)(H,21,27)
• InChIKey: YQGMKPHRAVKHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 2-({[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.693846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6252448
• LogD (pH = 7.4): -0.62541056
• Log P: -0.6252147
• 摩尔折射率: 117.8395 cm^3
• 极化性: 39.47375 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.57
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 4