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

• ChemBase编号: 657105
• 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(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H24N6O/c1-24(2)20(27)22-12-17-11-18-14-25(8-9-26(18)23-17)13-15-5-6-19-16(10-15)4-3-7-21-19/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,22,27)
• InChIKey: RHDMFSMSQWHLMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.897012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43596682
• LogD (pH = 7.4): 0.96472377
• Log P: 1.1130002
• 摩尔折射率: 115.8116 cm^3
• 极化性: 41.132393 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