2-amino-N-{[3-(difluoromethoxy)phenyl]methyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 528338
• 分子式: C17H17F2N5O2
• 平均质量: 361.3459864
• 单一同位素质量: 361.13503125
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc(OC(F)F)ccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C17H17F2N5O2/c1-2-24-14-13(23-17(24)20)7-11(9-21-14)15(25)22-8-10-4-3-5-12(6-10)26-16(18)19/h3-7,9,16H,2,8H2,1H3,(H2,20,23)(H,22,25)
• InChIKey: SPMHWFMTSBLQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[3-(difluoromethoxy)phenyl]methyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-{[3-(difluoromethoxy)phenyl]methyl}-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[3-(difluoromethoxy)benzyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.322906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3773234
• LogD (pH = 7.4): 2.412509
• Log P: 2.4129782
• 摩尔折射率: 91.643 cm^3
• 极化性: 34.129982 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.75
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6