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

• ChemBase编号: 435849
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1n2c(cc1CN(Cc1c(cncc1)C)C)CNCC2
• Canonical SMILES: CN(Cc1ccncc1C)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H21N5/c1-12-8-16-4-3-13(12)10-19(2)11-14-7-15-9-17-5-6-20(15)18-14/h3-4,7-8,17H,5-6,9-11H2,1-2H3
• InChIKey: LTSCAEMLFIYODD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.513709
• LogD (pH = 7.4): 0.2516122
• Log P: 0.7510216
• 摩尔折射率: 91.6353 cm^3
• 极化性: 30.8828 Å^3
• 极化表面积: 45.98 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: -0.09
• LOG S: 0.57
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4