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

• ChemBase编号: 821068
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n12c(cc(n1)CN(CC(C)C)C)CN(Cc1nc3c(nc1C)cccc3)CC2
• Canonical SMILES: CC(CN(Cc1nn2c(c1)CN(CC2)Cc1nc2ccccc2nc1C)C)C
• InChI: InChI=1S/C22H30N6/c1-16(2)12-26(4)13-18-11-19-14-27(9-10-28(19)25-18)15-22-17(3)23-20-7-5-6-8-21(20)24-22/h5-8,11,16H,9-10,12-15H2,1-4H3
• InChIKey: DKVKWNUNCKTALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7321266
• LogD (pH = 7.4): 1.875936
• Log P: 2.6212983
• 摩尔折射率: 123.2516 cm^3
• 极化性: 44.91297 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.59
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6