2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 343042
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: n1c(c2c3OC(Cc3ccc2)CN)ncc(c1N(C)C)F
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C15H17FN4O/c1-20(2)15-12(16)8-18-14(19-15)11-5-3-4-9-6-10(7-17)21-13(9)11/h3-5,8,10H,6-7,17H2,1-2H3
• InChIKey: FTDLVARCPGDQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-5-fluoro-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64454067
• LogD (pH = 7.4): 0.5808133
• Log P: 2.4713366
• 摩尔折射率: 90.4847 cm^3
• 极化性: 30.217112 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.54
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3