4-(5-fluoro-2-methylphenyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 646163
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: c1(c2c(nc(c1)NCCOC)[nH]cc2)c1c(ccc(c1)F)C
• Canonical SMILES: COCCNc1cc(c2cc(F)ccc2C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18FN3O/c1-11-3-4-12(18)9-14(11)15-10-16(19-7-8-22-2)21-17-13(15)5-6-20-17/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,21)
• InChIKey: QCDDQQLOGKCZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylphenyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-fluoro-2-methylphenyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-fluoro-2-methylphenyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.042334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9480922
• LogD (pH = 7.4): 3.5282006
• Log P: 3.5454063
• 摩尔折射率: 86.8848 cm^3
• 极化性: 33.692257 Å^3
• 极化表面积: 49.94 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: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.18
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5