4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

• ChemBase编号: 3553
• 分子式: C22H26ClN7
• 平均质量: 423.94174
• 单一同位素质量: 423.19382155
• SMILES: c1(cc(ncc1)N1CCN(CC1)CCN)c1ccnc(n1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: NCCN1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
• InChIKey: RHOOHUMOHVIXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
• IUPAC传统名: 4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
• 别名: 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine

登记号

• PubChem SID: 160966991; 46505237
• PubChem CID: 656967

理论计算性质

JChem

• Acid pKa: 13.290259
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5589296
• LogD (pH = 7.4): 1.9031131
• Log P: 3.8539538
• 摩尔折射率: 122.3498 cm^3
• 极化性: 47.466457 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.95
• LOG S: -3.98
• 溶解度: 4.47e-02 g/l

详细说明

DrugBank - DB03916

Drug information: experimental