5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 778450
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(oc(C(=O)N(C)C)cc1)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1cc(NC2CCCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H22N4O2/c1-23(2)19(24)16-8-7-15(25-16)14-11-17(21-12-5-3-4-6-12)22-18-13(14)9-10-20-18/h7-12H,3-6H2,1-2H3,(H2,20,21,22)
• InChIKey: CCWYHCBHJMFRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.78263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5131063
• LogD (pH = 7.4): 2.5684445
• Log P: 2.5692005
• 摩尔折射率: 98.1371 cm^3
• 极化性: 37.937096 Å^3
• 极化表面积: 74.16 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: 3.04
• LOG S: -4.26
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4