1-(carbamoylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 688777
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C15H20N6O2/c16-13(22)10-20-5-1-3-11(8-20)14(23)18-7-12-9-21-6-2-4-17-15(21)19-12/h2,4,6,9,11H,1,3,5,7-8,10H2,(H2,16,22)(H,18,23)
• InChIKey: INXIQHLYSRGCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.976825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8871782
• LogD (pH = 7.4): -2.232014
• Log P: -1.8530442
• 摩尔折射率: 85.6637 cm^3
• 极化性: 32.237778 Å^3
• 极化表面积: 105.62 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: 2
• Log P: -1.57
• LOG S: -1.48
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 5