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

• ChemBase编号: 505456
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: c12n(nc(c1)CN(CCc1ncccc1)C)CCN(c1ncc(cn1)F)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)c1ncc(cn1)F)CCc1ccccn1
• InChI: InChI=1S/C19H22FN7/c1-25(7-5-16-4-2-3-6-21-16)13-17-10-18-14-26(8-9-27(18)24-17)19-22-11-15(20)12-23-19/h2-4,6,10-12H,5,7-9,13-14H2,1H3
• InChIKey: JPXZKRNEZMCAGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1171816
• LogD (pH = 7.4): 1.4554923
• Log P: 1.7282306
• 摩尔折射率: 113.3912 cm^3
• 极化性: 37.981934 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -0.82
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6