{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine

• ChemBase编号: 446767
• 分子式: C18H17FN6O
• 平均质量: 352.3655832
• 单一同位素质量: 352.14478741
• SMILES: c12nc(cn1cccn2)CNCc1c(n[nH]c1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H17FN6O/c1-26-16-4-3-12(7-15(16)19)17-13(9-22-24-17)8-20-10-14-11-25-6-2-5-21-18(25)23-14/h2-7,9,11,20H,8,10H2,1H3,(H,22,24)
• InChIKey: UCSCUDRJTPQIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.473921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8367237
• LogD (pH = 7.4): 0.88639677
• Log P: 1.4938791
• 摩尔折射率: 97.2592 cm^3
• 极化性: 37.129772 Å^3
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -3.1
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 5