(5-fluoro-7-{thieno[2,3-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 713232
• 分子式: C15H12FN3OS
• 平均质量: 301.3386832
• 单一同位素质量: 301.06851124
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1c2c(ncn1)scc2
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ncnc2c1ccs2
• InChI: InChI=1S/C15H12FN3OS/c16-9-3-8-4-10(6-17)20-14(8)12(5-9)13-11-1-2-21-15(11)19-7-18-13/h1-3,5,7,10H,4,6,17H2
• InChIKey: UIGHYPKEICOBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-fluoro-7-{thieno[2,3-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-fluoro-7-{thieno[2,3-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: 1-(5-fluoro-7-thieno[2,3-d]pyrimidin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3514935
• LogD (pH = 7.4): 0.73384
• Log P: 2.6140003
• 摩尔折射率: 78.3884 cm^3
• 极化性: 31.583328 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.85
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2