3-[3-fluoro-5-(propan-2-yloxy)phenyl]-N-methylpyrazin-2-amine

• ChemBase编号: 438262
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: c1(c2c(nccn2)NC)cc(cc(c1)F)OC(C)C
• Canonical SMILES: CNc1nccnc1c1cc(OC(C)C)cc(c1)F
• InChI: InChI=1S/C14H16FN3O/c1-9(2)19-12-7-10(6-11(15)8-12)13-14(16-3)18-5-4-17-13/h4-9H,1-3H3,(H,16,18)
• InChIKey: PFOREWANBKUUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-fluoro-5-(propan-2-yloxy)phenyl]-N-methylpyrazin-2-amine
• IUPAC传统名: 3-(3-fluoro-5-isopropoxyphenyl)-N-methylpyrazin-2-amine
• 别名: 3-(3-fluoro-5-isopropoxyphenyl)-N-methylpyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 19.686235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3965054
• LogD (pH = 7.4): 2.3966243
• Log P: 2.396626
• 摩尔折射率: 72.8627 cm^3
• 极化性: 28.31612 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.16
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4