{[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 489271
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: c12n(nc(c1)CN(Cc1nccnc1)C)CCCN(c1ncccc1F)C2
• Canonical SMILES: CN(Cc1cc2n(n1)CCCN(C2)c1ncccc1F)Cc1nccnc1
• InChI: InChI=1S/C19H22FN7/c1-25(13-16-11-21-6-7-22-16)12-15-10-17-14-26(8-3-9-27(17)24-15)19-18(20)4-2-5-23-19/h2,4-7,10-11H,3,8-9,12-14H2,1H3
• InChIKey: ZSKJYLGHSTUWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[5-(3-fluoropyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[5-(3-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.788358
• LogD (pH = 7.4): 0.9525428
• Log P: 0.95501465
• 摩尔折射率: 112.9466 cm^3
• 极化性: 38.049942 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.42
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5