4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 672577
• 分子式: C18H16FN7
• 平均质量: 349.3649432
• 单一同位素质量: 349.14512177
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1n(ccn1)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1nccn1C
• InChI: InChI=1S/C18H16FN7/c1-25-9-8-20-17(25)11-22-18-21-7-6-15(24-18)13-10-23-26(12-13)16-5-3-2-4-14(16)19/h2-10,12H,11H2,1H3,(H,21,22,24)
• InChIKey: FWOPRQVCVTXWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.438026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8119167
• LogD (pH = 7.4): 2.3478146
• Log P: 2.3657413
• 摩尔折射率: 97.9955 cm^3
• 极化性: 37.376083 Å^3
• 极化表面积: 73.45 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: 2.36
• LOG S: -3.77
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5