5-(2-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 549983
• 分子式: C18H15FN6
• 平均质量: 334.3503032
• 单一同位素质量: 334.13422273
• SMILES: n12c(nc(cc1NCc1ncc(nc1)C)c1c(F)cccc1)ccn2
• Canonical SMILES: Cc1cnc(cn1)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H15FN6/c1-12-9-21-13(10-20-12)11-22-18-8-16(14-4-2-3-5-15(14)19)24-17-6-7-23-25(17)18/h2-10,22H,11H2,1H3
• InChIKey: ZNSAUEXQIFKKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-[(5-methyl-2-pyrazinyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8927388
• LogD (pH = 7.4): 1.892789
• Log P: 1.8927897
• 摩尔折射率: 102.5694 cm^3
• 极化性: 35.532692 Å^3
• 极化表面积: 68.0 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: 2.49
• LOG S: -3.77
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4