2-(4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 394050
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C22H27N5O2/c1-16-5-3-7-18(23-16)13-25-10-11-26(14-19(25)9-12-28)22(29)20-15-27-17(2)6-4-8-21(27)24-20/h3-8,15,19,28H,9-14H2,1-2H3
• InChIKey: ORWAJUSKEKZMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17891866
• LogD (pH = 7.4): 0.62919605
• Log P: 0.63934064
• 摩尔折射率: 112.9889 cm^3
• 极化性: 42.66027 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.38
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5