2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 336892
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cn(nc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H22N6O/c1-19-17(25)11-24-10-12(9-21-24)15-8-16(22-13-4-2-3-5-13)23-18-14(15)6-7-20-18/h6-10,13H,2-5,11H2,1H3,(H,19,25)(H2,20,22,23)
• InChIKey: OJVATHXXYQKOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl}-N-methylacetamide
• 别名: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.871277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3551497
• LogD (pH = 7.4): 1.6090174
• Log P: 1.6135372
• 摩尔折射率: 108.7038 cm^3
• 极化性: 38.08486 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.14
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5