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

• ChemBase编号: 648029
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(nccc1)N)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C16H23N7O/c1-21(2)16(24)19-9-13-8-14-11-22(6-7-23(14)20-13)10-12-4-3-5-18-15(12)17/h3-5,8H,6-7,9-11H2,1-2H3,(H2,17,18)(H,19,24)
• InChIKey: JCUKBQIIHYDPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.607645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1090523
• LogD (pH = 7.4): -0.5127165
• Log P: -0.4967954
• 摩尔折射率: 104.7473 cm^3
• 极化性: 34.77396 Å^3
• 极化表面积: 92.31 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: -1.36
• LOG S: -1.75
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 4