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

• ChemBase编号: 511433
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1n2c(cc1CN(CCn1c(ncc1)C)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCn1ccnc1C
• InChI: InChI=1S/C14H22N6/c1-12-16-4-5-19(12)8-7-18(2)11-13-9-14-10-15-3-6-20(14)17-13/h4-5,9,15H,3,6-8,10-11H2,1-2H3
• InChIKey: VYTFDFIUPXDLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.806712
• LogD (pH = 7.4): -1.050709
• Log P: -0.23920882
• 摩尔折射率: 90.5196 cm^3
• 极化性: 30.355965 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -0.76
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5