4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1-methylpiperidin-4-ol

• ChemBase编号: 316436
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n12c(nc(cc1NCC1(CCN(CC1)C)O)c1c(F)cccc1)ccn2
• Canonical SMILES: CN1CCC(CC1)(O)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H22FN5O/c1-24-10-7-19(26,8-11-24)13-21-18-12-16(14-4-2-3-5-15(14)20)23-17-6-9-22-25(17)18/h2-6,9,12,21,26H,7-8,10-11,13H2,1H3
• InChIKey: TWAICOQYKBAIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1-methylpiperidin-4-ol
• IUPAC传统名: 4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1-methylpiperidin-4-ol
• 别名: 4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.32298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4150556
• LogD (pH = 7.4): 0.27140218
• Log P: 1.6512922
• 摩尔折射率: 109.8343 cm^3
• 极化性: 38.435726 Å^3
• 极化表面积: 65.69 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: 2
• Log P: 2.24
• LOG S: -2.7
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 4