2-{2-[(4-butylpiperazin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine

• ChemBase编号: 649502
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: c12n(nc(c1)CN1CCN(CC1)CCCC)CCN(c1nc(ccn1)N)C2
• Canonical SMILES: CCCCN1CCN(CC1)Cc1nn2c(c1)CN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C19H30N8/c1-2-3-6-24-7-9-25(10-8-24)14-16-13-17-15-26(11-12-27(17)23-16)19-21-5-4-18(20)22-19/h4-5,13H,2-3,6-12,14-15H2,1H3,(H2,20,21,22)
• InChIKey: DPJRSHUZDIWLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-butylpiperazin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{2-[(4-butylpiperazin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine
• 别名: 2-[2-[(4-butyl-1-piperazinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4669733
• LogD (pH = 7.4): 0.34171125
• Log P: 1.6967936
• 摩尔折射率: 121.4795 cm^3
• 极化性: 40.825203 Å^3
• 极化表面积: 79.34 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: 0.99
• LOG S: -1.74
• 极化表面积: 79.34 Å^2
• 可自由旋转的化学键: 6