1-(carbamoylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 521536
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12n(ncc1CNC(=O)C1CN(CC(=O)N)CCC1)cccn2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H20N6O2/c16-13(22)10-20-5-1-3-11(9-20)15(23)18-7-12-8-19-21-6-2-4-17-14(12)21/h2,4,6,8,11H,1,3,5,7,9-10H2,(H2,16,22)(H,18,23)
• InChIKey: PFQAILFUAGITPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.968757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0995476
• LogD (pH = 7.4): -1.4542164
• Log P: -1.0888383
• 摩尔折射率: 95.1699 cm^3
• 极化性: 32.21771 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: -1.66
• LOG S: -1.4
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 5