3,3-dimethyl-1-{[5-(piperidin-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase编号: 315771
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC1CNCCC1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CC1CCCNC1
• InChI: InChI=1S/C16H28N6O/c1-20(2)16(23)18-10-14-8-15-12-21(6-7-22(15)19-14)11-13-4-3-5-17-9-13/h8,13,17H,3-7,9-12H2,1-2H3,(H,18,23)
• InChIKey: OHDWAPOHDZQIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{[5-(piperidin-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{[5-(piperidin-3-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N,N-dimethyl-N'-{[5-(piperidin-3-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.916582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.625483
• LogD (pH = 7.4): -3.4681344
• Log P: -0.623212
• 摩尔折射率: 102.1533 cm^3
• 极化性: 34.9363 Å^3
• 极化表面积: 65.43 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: -0.79
• LOG S: -2.17
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4