3-[5-(dimethyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 650351
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cnccc2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C17H17N5O2/c1-10-15(11(2)24-21-10)17(23)22-7-5-13-14(9-22)20-16(19-13)12-4-3-6-18-8-12/h3-4,6,8H,5,7,9H2,1-2H3,(H,19,20)
• InChIKey: RLZDLXSXJROHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(dimethyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• IUPAC传统名: 3-[5-(dimethyl-1,2-oxazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)carbonyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.4497595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02351465
• LogD (pH = 7.4): 0.18985102
• Log P: 0.19247611
• 摩尔折射率: 99.4004 cm^3
• 极化性: 33.26939 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.6
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2