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

• ChemBase编号: 453542
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c([nH]c(=O)cc1C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)C(=O)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N6O3/c1-11-7-15(25)20-12(2)16(11)17(26)19-9-13-8-14-10-23(18(27)22(3)4)5-6-24(14)21-13/h7-8H,5-6,9-10H2,1-4H3,(H,19,26)(H,20,25)
• InChIKey: BOJGUNZQYSCRMW-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}-2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,4-dimethyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 2-({[(2,4-dimethyl-6-oxo-1,6-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: 11.022223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4215672
• LogD (pH = 7.4): -1.42163
• Log P: -1.4215379
• 摩尔折射率: 113.0508 cm^3
• 极化性: 37.641922 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -1.16
• LOG S: -2.23
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 3