3-({[(2-chloro-4-fluorophenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 366895
• 分子式: C15H17ClFN3
• 平均质量: 293.7669832
• 单一同位素质量: 293.10950346
• SMILES: c1(c(CNCc2c(cc(cc2)F)Cl)cccn1)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CNCc1cccnc1N(C)C
• InChI: InChI=1S/C15H17ClFN3/c1-20(2)15-12(4-3-7-19-15)10-18-9-11-5-6-13(17)8-14(11)16/h3-8,18H,9-10H2,1-2H3
• InChIKey: UMYLSHQTZXQYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-chloro-4-fluorophenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 3-({[(2-chloro-4-fluorophenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 3-{[(2-chloro-4-fluorobenzyl)amino]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3483412
• LogD (pH = 7.4): 3.0677087
• Log P: 3.4876432
• 摩尔折射率: 81.525 cm^3
• 极化性: 30.579773 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.45
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4