4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-cyclopentylpiperazin-2-one

• ChemBase编号: 586647
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c(nc2c1ncc(C(=O)N1CC(=O)N(CC1)C1CCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H24N6O2/c1-2-23-16-14(21-18(23)19)9-12(10-20-16)17(26)22-7-8-24(15(25)11-22)13-5-3-4-6-13/h9-10,13H,2-8,11H2,1H3,(H2,19,21)
• InChIKey: GAHDIAKHKUATLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-1-cyclopentylpiperazin-2-one
• 别名: 4-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.41764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.409071
• LogD (pH = 7.4): 0.44419563
• Log P: 0.44466388
• 摩尔折射率: 97.5994 cm^3
• 极化性: 37.018906 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -3.09
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 3