7-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}quinazolin-4-amine

• ChemBase编号: 351201
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: c12c(ncnc1cc(cc2)F)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc2c1ccc(c2)F
• InChI: InChI=1S/C14H14FN5O/c1-21-7-11-5-10(19-20-11)6-16-14-12-3-2-9(15)4-13(12)17-8-18-14/h2-5,8H,6-7H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: OPHNFTXEJYAWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}quinazolin-4-amine
• 别名: 7-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 11.7795315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5092977
• LogD (pH = 7.4): 1.5404763
• Log P: 1.540907
• 摩尔折射率: 78.7466 cm^3
• 极化性: 29.462875 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5