N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 550243
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12C(C(=O)NCCCc3c(onc3C)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C15H21N5O2/c1-9-11(10(2)22-20-9)4-3-6-17-15(21)14-13-12(5-7-16-14)18-8-19-13/h8,14,16H,3-7H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: YDRAZMGGNCIZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Log P: -0.20998396
• 摩尔折射率: 82.8869 cm^3
• 极化性: 31.099974 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.882318
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4494914
• LogD (pH = 7.4): -0.30997622

Provided by Chembridge

• Log P: -1.05
• LOG S: -1.83
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3