N-cyclohexyl-4-{imidazo[1,2-a]pyridin-3-yl}-N-methylpyrimidin-2-amine

• ChemBase编号: 5651
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: CN(c1nc(c2n3c(cccc3)nc2)ccn1)C1CCCCC1
• Canonical SMILES: CN(c1nccc(n1)c1cnc2n1cccc2)C1CCCCC1
• InChI: InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3
• InChIKey: HYNNWLVWJXWXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{imidazo[1,2-a]pyridin-3-yl}-N-methylpyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-4-{imidazo[1,2-a]pyridin-3-yl}-N-methylpyrimidin-2-amine
• 别名: N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine

登记号

• PubChem SID: 99444494; 160969078
• PubChem CID: 24801862

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0893188
• LogD (pH = 7.4): 3.3697422
• Log P: 3.3752162
• 摩尔折射率: 92.6312 cm^3
• 极化性: 35.76705 Å^3
• 极化表面积: 46.32 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: 4.16
• LOG S: -3.74
• 溶解度: 5.60e-02 g/l

详细说明

DrugBank - DB08023

Drug information: experimental