N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 727759
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: C1(N(Cc2nc(ncc2)CC)C)Cc2c(C1)cccc2
• Canonical SMILES: CCc1nccc(n1)CN(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H21N3/c1-3-17-18-9-8-15(19-17)12-20(2)16-10-13-6-4-5-7-14(13)11-16/h4-9,16H,3,10-12H2,1-2H3
• InChIKey: UTSBSOWTAGVBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-2-amine
• 别名: 2,3-dihydro-1H-inden-2-yl[(2-ethylpyrimidin-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97491723
• LogD (pH = 7.4): 2.7398705
• Log P: 3.3875222
• 摩尔折射率: 82.3415 cm^3
• 极化性: 31.611605 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.35
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4