2-amino-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 713231
• 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)NCc1c(c(ccc1F)OC)F)c2)N)CC
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1cnc2c(c1)nc(n2CC)N)F
• InChI: InChI=1S/C17H17F2N5O2/c1-3-24-15-12(23-17(24)20)6-9(7-21-15)16(25)22-8-10-11(18)4-5-13(26-2)14(10)19/h4-7H,3,8H2,1-2H3,(H2,20,23)(H,22,25)
• InChIKey: JLEAJJZEWXEGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-(2,6-difluoro-3-methoxybenzyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.624157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7359691
• LogD (pH = 7.4): 1.7711545
• Log P: 1.7716237
• 摩尔折射率: 92.0669 cm^3
• 极化性: 34.065685 Å^3
• 极化表面积: 95.06 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.79
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5