5-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}methyl)-N-methylpyrimidin-2-amine

• ChemBase编号: 686158
• 分子式: C19H18FN7
• 平均质量: 363.3915232
• 单一同位素质量: 363.16077183
• SMILES: n12c(cc(nc1ccn2)c1c(F)cccc1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1cc(nc2n1ncc2)c1ccccc1F)C
• InChI: InChI=1S/C19H18FN7/c1-21-19-22-10-13(11-23-19)12-26(2)18-9-16(14-5-3-4-6-15(14)20)25-17-7-8-24-27(17)18/h3-11H,12H2,1-2H3,(H,21,22,23)
• InChIKey: CIYSEQPWTLWAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}methyl)-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}methyl)-N-methylpyrimidin-2-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.555824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9769151
• LogD (pH = 7.4): 2.9785907
• Log P: 2.978612
• 摩尔折射率: 113.8528 cm^3
• 极化性: 38.594616 Å^3
• 极化表面积: 71.24 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.53
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 5