4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine

• ChemBase编号: 2331
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1c(cc2c(c1OCC1CCCCC1)nc[nH]2)N
• Canonical SMILES: Nc1nc(OCC2CCCCC2)c2c(c1)[nH]cn2
• InChI: InChI=1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)
• InChIKey: VPUIDVRYMVIXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine
• IUPAC传统名: 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine
• 别名: 1-Amino-6-Cyclohex-3-Enylmethyloxypurine

登记号

• PubChem SID: 46508985; 160965783
• PubChem CID: 445967

理论计算性质

JChem

• Acid pKa: 9.230449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6086317
• LogD (pH = 7.4): 2.303095
• Log P: 2.3584328
• 摩尔折射率: 70.3472 cm^3
• 极化性: 27.740656 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.55
• LOG S: -2.93
• 溶解度: 2.88e-01 g/l

详细说明

DrugBank - DB02603

Drug information: experimental