N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 523790
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C22H25N5O3/c1-30-19-6-3-16(4-7-19)9-12-26-14-17(5-8-20(26)28)21(29)24-13-18-15-27-11-2-10-23-22(27)25-18/h2-4,6-7,10-11,15,17H,5,8-9,12-14H2,1H3,(H,24,29)
• InChIKey: FXSJQENSCPLAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.925294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3783012
• LogD (pH = 7.4): 0.37946305
• Log P: 0.379478
• 摩尔折射率: 113.2132 cm^3
• 极化性: 42.795788 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.36
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6