5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 391844
• 分子式: C16H17Cl2N5O
• 平均质量: 366.24508
• 单一同位素质量: 365.08101555
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)Cl)Cl)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N5O/c1-19-16-20-9-11(10-21-16)15(24)23-6-4-22(5-7-23)12-2-3-13(17)14(18)8-12/h2-3,8-10H,4-7H2,1H3,(H,19,20,21)
• InChIKey: WPERZRHYDPUUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.816902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4455116
• LogD (pH = 7.4): 2.4456198
• Log P: 2.4456213
• 摩尔折射率: 97.8921 cm^3
• 极化性: 35.564526 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3