5-{1-[(3,4-difluorophenyl)methyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 543995
• 分子式: C17H17F2N5
• 平均质量: 329.3471864
• 单一同位素质量: 329.14520201
• SMILES: c1(n(Cc2cc(c(cc2)F)F)ccn1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)c1nccn1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H17F2N5/c1-11(2)23-17-21-8-13(9-22-17)16-20-5-6-24(16)10-12-3-4-14(18)15(19)7-12/h3-9,11H,10H2,1-2H3,(H,21,22,23)
• InChIKey: BUGDQEKOAQDZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,4-difluorophenyl)methyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{1-[(3,4-difluorophenyl)methyl]imidazol-2-yl}-N-isopropylpyrimidin-2-amine
• 别名: 5-[1-(3,4-difluorobenzyl)-1H-imidazol-2-yl]-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.264606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7058349
• LogD (pH = 7.4): 3.1046932
• Log P: 3.1145358
• 摩尔折射率: 100.028 cm^3
• 极化性: 32.983837 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5