1-(carbamoylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 601051
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C15H20N6O2/c16-13(22)10-20-6-2-11(3-7-20)14(23)18-8-12-9-21-5-1-4-17-15(21)19-12/h1,4-5,9,11H,2-3,6-8,10H2,(H2,16,22)(H,18,23)
• InChIKey: SRVIXJWBDOPBAA-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-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.03371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8460343
• LogD (pH = 7.4): -2.280451
• Log P: -2.0089517
• 摩尔折射率: 85.8177 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: -1.79
• LOG S: -1.29
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 5