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

• ChemBase编号: 558840
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-14-10-15(2)23-21(28)19(14)20(27)22-12-16-11-18-13-25(8-9-26(18)24-16)17-6-4-3-5-7-17/h10-11,17H,3-9,12-13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: LDUGXZNEFWBLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0045044
• LogD (pH = 7.4): 0.70437926
• Log P: 1.189221
• 摩尔折射率: 121.3988 cm^3
• 极化性: 41.479 Å^3
• 极化表面积: 79.26 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: 0.91
• LOG S: -2.77
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4