1-[2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 341727
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1c(N(Cc2cn(nc2)c2ccc(cc2)F)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6O/c1-24(19-21-8-6-18(23-19)25-9-7-17(27)13-25)11-14-10-22-26(12-14)16-4-2-15(20)3-5-16/h2-6,8,10,12,17,27H,7,9,11,13H2,1H3
• InChIKey: OVEARKHVODHQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-{2-[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-4-pyrimidinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6057616
• LogD (pH = 7.4): 2.638379
• Log P: 2.7501602
• 摩尔折射率: 103.8886 cm^3
• 极化性: 38.093704 Å^3
• 极化表面积: 70.31 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: 2.05
• LOG S: -3.64
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5