4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 3610
• 分子式: C17H16FN5
• 平均质量: 309.3408432
• 单一同位素质量: 309.13897376
• SMILES: Fc1ccc(cc1)c1c(c2nc(ncc2)N)n(cn1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)N)CC1CC1
• InChI: InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
• InChIKey: DFEYXQGDDCDXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
• 别名: 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole

登记号

• PubChem SID: 160967048; 46508668
• PubChem CID: 5172

理论计算性质

JChem

• Acid pKa: 16.379528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8406653
• LogD (pH = 7.4): 2.9132242
• Log P: 2.9142332
• 摩尔折射率: 86.7845 cm^3
• 极化性: 34.602947 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.13
• LOG S: -3.7
• 溶解度: 6.18e-02 g/l

详细说明

DrugBank - DB03980

Drug information: experimental