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

• ChemBase编号: 525975
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1c(C(C)C)cncn1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ncncc1C(C)C
• InChI: InChI=1S/C16H18FN3O/c1-9(2)14-7-19-8-20-15(14)13-5-11(17)3-10-4-12(6-18)21-16(10)13/h3,5,7-9,12H,4,6,18H2,1-2H3
• InChIKey: SROAKGQNEZKOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[5-(propan-2-yl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: [5-fluoro-7-(5-isopropylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-fluoro-7-(5-isopropylpyrimidin-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): -0.35000023
• LogD (pH = 7.4): 0.73536193
• Log P: 2.6155226
• 摩尔折射率: 79.2865 cm^3
• 极化性: 31.507128 Å^3
• 极化表面积: 61.03 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: 1.62
• LOG S: -1.67
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 3