1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 836921
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)c1cc(nc2n1ncc2)c1ccccc1F)C
• InChI: InChI=1S/C19H22FN5/c1-23(2)14-6-5-11-24(13-14)19-12-17(15-7-3-4-8-16(15)20)22-18-9-10-21-25(18)19/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3
• InChIKey: QCOXCPQOXWZGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylpiperidin-3-amine
• 别名: 1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18026307
• LogD (pH = 7.4): 1.5997334
• Log P: 3.5102942
• 摩尔折射率: 107.6664 cm^3
• 极化性: 37.817028 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.18
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3