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

• ChemBase编号: 694179
• 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(c(c(c1)F)OC)F)c2)N)CC
• Canonical SMILES: COc1c(F)cc(cc1F)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C17H17F2N5O2/c1-3-24-15-13(23-17(24)20)6-10(8-21-15)16(25)22-7-9-4-11(18)14(26-2)12(19)5-9/h4-6,8H,3,7H2,1-2H3,(H2,20,23)(H,22,25)
• InChIKey: SNRGVPBPZBBGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.735969
• LogD (pH = 7.4): 1.7711546
• Log P: 1.7716237
• 摩尔折射率: 92.0669 cm^3
• 极化性: 34.06639 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: 1.25
• LOG S: -3.79
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5