2-methoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}aniline

• ChemBase编号: 528983
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(oc2c1nccc2)c1cc(NCc2n(ccn2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NCc1nccn1C)c1oc2c(n1)nccc2
• InChI: InChI=1S/C18H17N5O2/c1-23-9-8-19-16(23)11-21-13-10-12(5-6-14(13)24-2)18-22-17-15(25-18)4-3-7-20-17/h3-10,21H,11H2,1-2H3
• InChIKey: SYGLLHFLSAHIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}aniline
• IUPAC传统名: 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}aniline
• 别名: (2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 15.703815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.116662
• LogD (pH = 7.4): 1.6519219
• Log P: 1.6699202
• 摩尔折射率: 105.6887 cm^3
• 极化性: 36.209587 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.91
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5