5-(4-fluorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 693419
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: n12c(nc(cc1NCC1N(C)CCCC1)c1ccc(cc1)F)ccn2
• Canonical SMILES: CN1CCCCC1CNc1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5/c1-24-11-3-2-4-16(24)13-21-19-12-17(14-5-7-15(20)8-6-14)23-18-9-10-22-25(18)19/h5-10,12,16,21H,2-4,11,13H2,1H3
• InChIKey: IBAVEXHCESZZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-[(1-methyl-2-piperidinyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19563197
• LogD (pH = 7.4): 1.8490403
• Log P: 3.319597
• 摩尔折射率: 108.0326 cm^3
• 极化性: 37.80922 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.44
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 4