imidazo[1,2-a]pyridin-3-ylmethanamine hydrate hydrochloride

• ChemBase编号: 310308
• 分子式: C8H12ClN3O
• 平均质量: 201.65338
• 单一同位素质量: 201.0668897
• SMILES: n12c(ncc1CN)cccc2.Cl.O
• Canonical SMILES: NCc1cnc2n1cccc2.O.Cl
• InChI: InChI=1S/C8H9N3.ClH.H2O/c9-5-7-6-10-8-3-1-2-4-11(7)8;;/h1-4,6H,5,9H2;1H;1H2
• InChIKey: DFJRMFZTBPLDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: imidazo[1,2-a]pyridin-3-ylmethanamine hydrate hydrochloride
• IUPAC传统名: imidazo[1,2-a]pyridin-3-ylmethanamine hydrate hydrochloride
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)amine hydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.2719593
• LogD (pH = 7.4): -1.5642023
• Log P: -0.19468102
• 摩尔折射率: 44.2873 cm^3
• 极化性: 16.651777 Å^3
• 极化表面积: 43.32 Å^2