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

• ChemBase编号: 834683
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCOc1cc(Cl)ccc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(CCOc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H20ClN5O2/c1-3-24-16-15(22-18(24)20)9-12(11-21-16)17(25)23(2)7-8-26-14-6-4-5-13(19)10-14/h4-6,9-11H,3,7-8H2,1-2H3,(H2,20,22)
• InChIKey: JQDQTXKFQIISTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3555787
• LogD (pH = 7.4): 2.39072
• Log P: 2.3911884
• 摩尔折射率: 100.812 cm^3
• 极化性: 38.350742 Å^3
• 极化表面积: 86.27 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: 1
• Log P: 1.8
• LOG S: -3.63
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6