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

• ChemBase编号: 359037
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(cnc1)OC)NC1CCCC1
• Canonical SMILES: COc1cncc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O/c1-23-14-8-12(10-19-11-14)16-9-17(21-13-4-2-3-5-13)22-18-15(16)6-7-20-18/h6-11,13H,2-5H2,1H3,(H2,20,21,22)
• InChIKey: DXHOHOSHTAUDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5300663
• LogD (pH = 7.4): 2.90772
• Log P: 2.9156165
• 摩尔折射率: 91.3032 cm^3
• 极化性: 36.1955 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.53
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4