[7-(2,5-dimethylpyrimidin-4-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 794242
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1nc(ncc1C)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nc(C)ncc1C
• InChI: InChI=1S/C16H19N3O/c1-9-4-12-6-13(7-17)20-16(12)14(5-9)15-10(2)8-18-11(3)19-15/h4-5,8,13H,6-7,17H2,1-3H3
• InChIKey: NDZKSANXBRGESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(2,5-dimethylpyrimidin-4-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(2,5-dimethylpyrimidin-4-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(2,5-dimethylpyrimidin-4-yl)-5-methyl-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): -0.41870296
• LogD (pH = 7.4): 0.8054205
• Log P: 2.6959283
• 摩尔折射率: 79.5861 cm^3
• 极化性: 31.73241 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: 1.39
• LOG S: -1.34
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2