N,N-dimethyl-3-{[1-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-2-yl]oxy}aniline

• ChemBase编号: 580124
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(ncc(cn1)CNCC(Oc1cc(N(C)C)ccc1)C)c1cc(ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)N(C)C)CNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H28N4O/c1-17-7-5-8-20(11-17)23-25-15-19(16-26-23)14-24-13-18(2)28-22-10-6-9-21(12-22)27(3)4/h5-12,15-16,18,24H,13-14H2,1-4H3
• InChIKey: IBPNXPMGPTVLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[1-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-2-yl]oxy}aniline
• IUPAC传统名: N,N-dimethyl-3-{[1-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-2-yl]oxy}aniline
• 别名: N,N-dimethyl-3-[1-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethoxy]aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6535498
• LogD (pH = 7.4): 3.3237913
• Log P: 4.633436
• 摩尔折射率: 125.8222 cm^3
• 极化性: 44.607117 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.52
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8