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

• ChemBase编号: 593553
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H24N6O/c1-24(2)20(27)22-12-16-11-17-14-25(9-10-26(17)23-16)13-15-5-3-7-19-18(15)6-4-8-21-19/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,27)
• InChIKey: UJTHRBKVWNPVOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.952949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38527808
• LogD (pH = 7.4): 0.97150713
• Log P: 1.1130002
• 摩尔折射率: 115.8116 cm^3
• 极化性: 41.133125 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.1
• LOG S: -3.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4