methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(quinoxalin-6-ylmethyl)amine

• ChemBase编号: 564300
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1n2c(cc1CN(Cc1cc3nccnc3cc1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H20N6/c1-22(12-14-9-15-10-18-6-7-23(15)21-14)11-13-2-3-16-17(8-13)20-5-4-19-16/h2-5,8-9,18H,6-7,10-12H2,1H3
• InChIKey: DTTRUVODBCZXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(quinoxalin-6-ylmethyl)amine
• 别名: N-methyl-1-(6-quinoxalinyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.68404
• LogD (pH = 7.4): 0.24047334
• Log P: 0.7811052
• 摩尔折射率: 100.1434 cm^3
• 极化性: 35.76323 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 0.02
• LOG S: -1.77
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4