2-[1-(furan-2-ylmethyl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 619320
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H23N5O3/c1-14-17(24-7-3-6-20-19(24)21-14)18(26)23-9-8-22(15(12-23)5-10-25)13-16-4-2-11-27-16/h2-4,6-7,11,15,25H,5,8-10,12-13H2,1H3
• InChIKey: HZIKUKSGBUORIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-2-ylmethyl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-2-ylmethyl)-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(2-furylmethyl)-4-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7711046
• LogD (pH = 7.4): -0.8273992
• Log P: -0.7818772
• 摩尔折射率: 102.0119 cm^3
• 极化性: 37.822044 Å^3
• 极化表面积: 87.11 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.09
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 5