2-chloro-N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}benzamide

• ChemBase编号: 442973
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: n1c(nc(c(c1)C)CC)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCc1nc(NCCNC(=O)c2ccccc2Cl)ncc1C
• InChI: InChI=1S/C16H19ClN4O/c1-3-14-11(2)10-20-16(21-14)19-9-8-18-15(22)12-6-4-5-7-13(12)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: PXKZYVSWGHUFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}benzamide
• 别名: 2-chloro-N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.592786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.013456
• LogD (pH = 7.4): 3.026539
• Log P: 3.0267088
• 摩尔折射率: 89.9906 cm^3
• 极化性: 33.056103 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.53
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6