(2,3-dihydro-1-benzofuran-2-ylmethyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine

• ChemBase编号: 755288
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: O1c2c(CC1CN(Cc1nc(ncc1)CC)C)cccc2
• Canonical SMILES: CCc1nccc(n1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H21N3O/c1-3-17-18-9-8-14(19-17)11-20(2)12-15-10-13-6-4-5-7-16(13)21-15/h4-9,15H,3,10-12H2,1-2H3
• InChIKey: UUAQGNBYYUUAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5076056
• LogD (pH = 7.4): 2.8497381
• Log P: 2.986025
• 摩尔折射率: 83.5261 cm^3
• 极化性: 32.34527 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.98
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5