6-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide

• ChemBase编号: 530975
• 分子式: C17H14F2N6O
• 平均质量: 356.3294664
• 单一同位素质量: 356.11971554
• SMILES: c1(nc2c([nH]1)CCN(c1nc(C(=O)N)cnc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H14F2N6O/c18-9-1-2-10(11(19)5-9)17-23-12-3-4-25(8-14(12)24-17)15-7-21-6-13(22-15)16(20)26/h1-2,5-7H,3-4,8H2,(H2,20,26)(H,23,24)
• InChIKey: LLMDYSJNIFJUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide
• 别名: 6-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.769034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8955008
• LogD (pH = 7.4): 1.1998733
• Log P: 1.2057302
• 摩尔折射率: 101.0698 cm^3
• 极化性: 33.35783 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.33
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3