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

• ChemBase编号: 648016
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1n2c(cc1CN(CCCc1n(ccn1)C)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCCc1nccn1C
• InChI: InChI=1S/C15H24N6/c1-19(7-3-4-15-17-6-8-20(15)2)12-13-10-14-11-16-5-9-21(14)18-13/h6,8,10,16H,3-5,7,9,11-12H2,1-2H3
• InChIKey: DAMPWJWXFRWYHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.80673
• LogD (pH = 7.4): -0.8905405
• Log P: 0.15931909
• 摩尔折射率: 95.3839 cm^3
• 极化性: 32.19697 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -0.96
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 6