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

• ChemBase编号: 516181
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H21N7/c1-13-11-18-3-2-15(13)20-5-7-23-8-6-21-17(23)16-10-14-12-19-4-9-24(14)22-16/h2-3,6,8,10-11,19H,4-5,7,9,12H2,1H3,(H,18,20)
• InChIKey: XYMHNMYDZAAEDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5707996
• LogD (pH = 7.4): -0.7063075
• Log P: 0.79400545
• 摩尔折射率: 115.8661 cm^3
• 极化性: 35.664776 Å^3
• 极化表面积: 72.59 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: 2
• Log P: -0.28
• LOG S: -1.62
• 极化表面积: 72.59 Å^2
• 可自由旋转的化学键: 5