N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methoxy-N-methylpyrimidin-2-amine

• ChemBase编号: 465586
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1(ncc(c1)CN(c1ncc(cn1)OC)C)c1ccc(cc1)F
• Canonical SMILES: COc1cnc(nc1)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H16FN5O/c1-21(16-18-8-15(23-2)9-19-16)10-12-7-20-22(11-12)14-5-3-13(17)4-6-14/h3-9,11H,10H2,1-2H3
• InChIKey: NOFHCARVCVRVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methoxy-N-methylpyrimidin-2-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-5-methoxy-N-methylpyrimidin-2-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methoxy-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6314259
• LogD (pH = 7.4): 2.6318817
• Log P: 2.6318877
• 摩尔折射率: 86.7508 cm^3
• 极化性: 32.217716 Å^3
• 极化表面积: 56.07 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: 3.25
• LOG S: -4.26
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5