2-chloro-N-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]benzamide

• ChemBase编号: 441933
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(C(=O)NCCNCc2cnc(nc2)c2cc(ccc2)C)c(Cl)cccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O/c1-15-5-4-6-17(11-15)20-25-13-16(14-26-20)12-23-9-10-24-21(27)18-7-2-3-8-19(18)22/h2-8,11,13-14,23H,9-10,12H2,1H3,(H,24,27)
• InChIKey: QPWQQTQCZBBYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]benzamide
• IUPAC传统名: 2-chloro-N-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]benzamide
• 别名: 2-chloro-N-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.594515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1588615
• LogD (pH = 7.4): 2.9116585
• Log P: 3.7940695
• 摩尔折射率: 119.2915 cm^3
• 极化性: 41.93294 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.38
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7