2-(1,4-dimethylpiperazin-2-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 577567
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n12c(cc(n1)CNC(=O)CC1N(CCN(C1)C)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CC1CN(C)CCN1C)C
• InChI: InChI=1S/C19H34N6O/c1-15(2)12-24-7-8-25-18(14-24)9-16(21-25)11-20-19(26)10-17-13-22(3)5-6-23(17)4/h9,15,17H,5-8,10-14H2,1-4H3,(H,20,26)
• InChIKey: LHUPEXUWAQHDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.588908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0556035
• LogD (pH = 7.4): -1.5529356
• Log P: 0.3967668
• 摩尔折射率: 116.4005 cm^3
• 极化性: 40.84494 Å^3
• 极化表面积: 56.64 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: -0.95
• LOG S: -2.34
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 6