3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 432538
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12C(N(C(=O)CCc3c(onc3C)C)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)CCc1c(C)noc1C
• InChI: InChI=1S/C19H21N5O2/c1-12-15(13(2)26-23-12)3-4-17(25)24-10-7-16-18(22-11-21-16)19(24)14-5-8-20-9-6-14/h5-6,8-9,11,19H,3-4,7,10H2,1-2H3,(H,21,22)
• InChIKey: OGFZCPWKPMSVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.017299
• LogD (pH = 7.4): 0.5159289
• Log P: 0.52886933
• 摩尔折射率: 97.3091 cm^3
• 极化性: 36.48161 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -1.94
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4