5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase编号: 738245
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: C(=O)(N1CCN(c2cc(ccc2C)Cl)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C18H22ClN5O/c1-3-20-18-21-11-14(12-22-18)17(25)24-8-6-23(7-9-24)16-10-15(19)5-4-13(16)2/h4-5,10-12H,3,6-9H2,1-2H3,(H,20,21,22)
• InChIKey: ZRTFKZFOGUWYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-N-ethylpyrimidin-2-amine
• 别名: 5-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7116377
• LogD (pH = 7.4): 2.7118037
• Log P: 2.7118058
• 摩尔折射率: 102.8771 cm^3
• 极化性: 37.218792 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.17
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4