3-({[(2,3-difluorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine

• ChemBase编号: 450754
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: c1(c(CNCc2c(c(F)ccc2)F)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1cccc(c1F)F)CC
• InChI: InChI=1S/C17H21F2N3/c1-3-22(4-2)17-14(8-6-10-21-17)12-20-11-13-7-5-9-15(18)16(13)19/h5-10,20H,3-4,11-12H2,1-2H3
• InChIKey: GBKGERMTMIQVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,3-difluorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• IUPAC传统名: 3-({[(2,3-difluorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• 别名: 3-{[(2,3-difluorobenzyl)amino]methyl}-N,N-diethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6598798
• LogD (pH = 7.4): 3.3529267
• Log P: 3.7399166
• 摩尔折射率: 86.4338 cm^3
• 极化性: 32.04217 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.12
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4