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

• ChemBase编号: 380534
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1(c2c(nc(c1)NCCN(C)C)[nH]cc2)c1c(ccc(c1)F)C
• Canonical SMILES: CN(CCNc1cc(c2cc(F)ccc2C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H21FN4/c1-12-4-5-13(19)10-15(12)16-11-17(20-8-9-23(2)3)22-18-14(16)6-7-21-18/h4-7,10-11H,8-9H2,1-3H3,(H2,20,21,22)
• InChIKey: VKFPNJLAYCSUAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41531557
• LogD (pH = 7.4): 2.1925082
• Log P: 3.6110263
• 摩尔折射率: 93.8604 cm^3
• 极化性: 36.391212 Å^3
• 极化表面积: 43.95 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: 3.53
• LOG S: -3.48
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5