2-({4-[6-(cyclopentylamino)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase编号: 379985
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(NC2CCCC2)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(nn2)NC2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H22N6O/c25-10-9-19-17-11-14(13-7-8-20-18(13)22-17)15-5-6-16(24-23-15)21-12-3-1-2-4-12/h5-8,11-12,25H,1-4,9-10H2,(H,21,24)(H2,19,20,22)
• InChIKey: HXQADPYOHJYEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[6-(cyclopentylamino)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({4-[6-(cyclopentylamino)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• 别名: 2-({4-[6-(cyclopentylamino)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.74949
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.7238878
• LogD (pH = 7.4): 1.8545444
• Log P: 1.8565019
• 摩尔折射率: 101.1309 cm^3
• 极化性: 38.204926 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.87
• LOG S: -3.27
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6