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

• ChemBase编号: 376754
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: c1(nc(c(cn1)F)NC)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C14H15FN4O/c1-17-14-11(15)7-18-13(19-14)10-4-2-3-8-5-9(6-16)20-12(8)10/h2-4,7,9H,5-6,16H2,1H3,(H,17,18,19)
• InChIKey: DJDKPJTZZAKUAB-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-methylpyrimidin-4-amine
• IUPAC传统名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-5-fluoro-N-methylpyrimidin-4-amine
• 别名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-5-fluoro-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.33757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2906883
• LogD (pH = 7.4): -0.06498273
• Log P: 1.8255452
• 摩尔折射率: 86.2499 cm^3
• 极化性: 28.380627 Å^3
• 极化表面积: 73.06 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: 2
• Log P: 0.33
• LOG S: -0.47
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3