5-fluoro-N,N-dimethyl-2-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine

• ChemBase编号: 318314
• 分子式: C20H20FN7
• 平均质量: 377.4181032
• 单一同位素质量: 377.1764219
• SMILES: n1c(c(cnc1c1cc(c2nn(Cc3n(cnc3)C)cc2)ccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)c1cccc(c1)c1ccn(n1)Cc1cncn1C)C
• InChI: InChI=1S/C20H20FN7/c1-26(2)20-17(21)11-23-19(24-20)15-6-4-5-14(9-15)18-7-8-28(25-18)12-16-10-22-13-27(16)3/h4-11,13H,12H2,1-3H3
• InChIKey: IQLCKSUIRMCJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7577047
• LogD (pH = 7.4): 3.3395119
• Log P: 3.4118724
• 摩尔折射率: 129.1011 cm^3
• 极化性: 40.966248 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 2.69
• LOG S: -4.25
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5