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

• ChemBase编号: 476358
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1nc3c(c(c1)O)cccc3)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H24N6O2/c1-24(2)20(28)21-11-14-9-16-13-25(7-8-26(16)23-14)12-15-10-19(27)17-5-3-4-6-18(17)22-15/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,21,28)(H,22,27)
• InChIKey: DGLOQSGEOMHDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-hydroxyquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(4-hydroxyquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(4-hydroxyquinolin-2-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: 10.021294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79561675
• LogD (pH = 7.4): 0.88848066
• Log P: 0.8909067
• 摩尔折射率: 117.2703 cm^3
• 极化性: 41.730785 Å^3
• 极化表面积: 86.52 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4