N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 759916
• 分子式: C15H17F3N6O
• 平均质量: 354.3302896
• 单一同位素质量: 354.14159385
• SMILES: c12C(C(=O)NCCc3nc(C(F)(F)F)cc(n3)C)NCCc2[nH]cn1
• Canonical SMILES: Cc1nc(CCNC(=O)C2NCCc3c2nc[nH]3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c1-8-6-10(15(16,17)18)24-11(23-8)3-5-20-14(25)13-12-9(2-4-19-13)21-7-22-12/h6-7,13,19H,2-5H2,1H3,(H,20,25)(H,21,22)
• InChIKey: FFOFJAHJUUJREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.721251
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.83605176
• LogD (pH = 7.4): 0.3687919
• Log P: 0.4700762
• 摩尔折射率: 83.4153 cm^3
• 极化性: 30.934744 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.26
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5