5-(2-{[butyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 740180
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1Cc2n(nc(c2)CN(CCCC)C)CC1
• Canonical SMILES: CCCCN(Cc1nn2c(c1)CN(CC2)C(=O)c1c[nH]c(=O)c(c1C)C#N)C
• InChI: InChI=1S/C20H26N6O2/c1-4-5-6-24(3)12-15-9-16-13-25(7-8-26(16)23-15)20(28)18-11-22-19(27)17(10-21)14(18)2/h9,11H,4-8,12-13H2,1-3H3,(H,22,27)
• InChIKey: ASWRPVMYSYQBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[butyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(2-{[butyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[2-{[butyl(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.935574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7641945
• LogD (pH = 7.4): -0.47867095
• Log P: -0.5987265
• 摩尔折射率: 118.3143 cm^3
• 极化性: 40.302258 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.32
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6