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

• ChemBase编号: 741654
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12nc(cc(c3nc(C4CCCC4)ccn3)c1cc[nH]2)NCCO
• Canonical SMILES: OCCNc1cc(c2nccc(n2)C2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H21N5O/c24-10-9-19-16-11-14(13-5-7-20-17(13)23-16)18-21-8-6-15(22-18)12-3-1-2-4-12/h5-8,11-12,24H,1-4,9-10H2,(H2,19,20,23)
• InChIKey: OJUCBSQLTJNCGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.863743
• LogD (pH = 7.4): 2.8845682
• Log P: 2.8848405
• 摩尔折射率: 105.0079 cm^3
• 极化性: 36.309914 Å^3
• 极化表面积: 86.72 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: 4
• 质子供体: 3
• Log P: 3.2
• LOG S: -4.29
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5