N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 2787
• 分子式: C25H30Cl2N6
• 平均质量: 485.4519
• 单一同位素质量: 484.19090035
• SMILES: CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c1ccnc(NC2CC2)n1)C1CCN(C)CC1
• Canonical SMILES: CCCn1c(nc(c1c1ccnc(n1)NC1CC1)c1ccc(c(c1)Cl)Cl)C1CCN(CC1)C
• InChI: InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
• InChIKey: XCTKFTOEAKJMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]pyrimidin-2-amine
• 别名: Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

登记号

• PubChem SID: 160966235; 46505259
• PubChem CID: 447872

理论计算性质

JChem

• Acid pKa: 15.068567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2494519
• LogD (pH = 7.4): 3.95431
• Log P: 5.4553328
• 摩尔折射率: 136.3799 cm^3
• 极化性: 54.165714 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.06
• LOG S: -4.78
• 溶解度: 8.10e-03 g/l

详细说明

DrugBank - DB03084

Drug information: experimental