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

• ChemBase编号: 785509
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)10-23-5-6-24-16(11-23)8-15(22-24)9-20-18(25)17-13(3)7-14(4)21-19(17)26/h7-8,12H,5-6,9-11H2,1-4H3,(H,20,25)(H,21,26)
• InChIKey: KASMBIWTRZDWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-isobutyl-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: 11.034002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8734512
• LogD (pH = 7.4): -0.10524286
• Log P: 0.6342536
• 摩尔折射率: 114.1288 cm^3
• 极化性: 38.525677 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.34
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5