N-cyclopentyl-4-(5-fluoropyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 544038
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(cc1)F)NC1CCCC1
• Canonical SMILES: Fc1ccc(nc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H17FN4/c18-11-5-6-15(20-10-11)14-9-16(21-12-3-1-2-4-12)22-17-13(14)7-8-19-17/h5-10,12H,1-4H2,(H2,19,21,22)
• InChIKey: UPZCPZBXRCFVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.842007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4200542
• LogD (pH = 7.4): 3.5989676
• Log P: 3.6018403
• 摩尔折射率: 84.6844 cm^3
• 极化性: 33.299587 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 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: -4.16
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3