1-{[5-(2-amino-2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 789364
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC(N)(C)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CC(N)(C)C
• InChI: InChI=1S/C14H26N6O/c1-14(2,15)10-19-5-6-20-12(9-19)7-11(17-20)8-16-13(21)18(3)4/h7H,5-6,8-10,15H2,1-4H3,(H,16,21)
• InChIKey: QJOLHXICYPGSBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.210036
• LogD (pH = 7.4): -3.2204478
• Log P: -0.8689598
• 摩尔折射率: 94.2845 cm^3
• 极化性: 31.983212 Å^3
• 极化表面积: 79.42 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: -1.16
• LOG S: -1.67
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4