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

• ChemBase编号: 421042
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1n2c(cc1CN(Cc1nc(c[nH]1)C)C)CNCC2
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H20N6/c1-10-6-15-13(16-10)9-18(2)8-11-5-12-7-14-3-4-19(12)17-11/h5-6,14H,3-4,7-9H2,1-2H3,(H,15,16)
• InChIKey: FFMNNSAPESDKAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.238512
• LogD (pH = 7.4): -0.907431
• Log P: -0.45866075
• 摩尔折射率: 85.6243 cm^3
• 极化性: 28.595076 Å^3
• 极化表面积: 61.77 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: 2
• Log P: -0.75
• LOG S: -0.76
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4