1-(2-{2-methyl-7-oxo-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 531456
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c12c(ncn(c1=O)CCN1CC(C(=O)N)CCC1)cn(n2)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C14H20N6O2/c1-18-8-11-12(17-18)14(22)20(9-16-11)6-5-19-4-2-3-10(7-19)13(15)21/h8-10H,2-7H2,1H3,(H2,15,21)
• InChIKey: DOICJLZELIJCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methyl-7-oxo-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-(2-methyl-7-oxo-2,7-dihydro-6H-pyrazolo[4,3-d]pyrimidin-6-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.624771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1476548
• LogD (pH = 7.4): -1.4012455
• Log P: -0.79715174
• 摩尔折射率: 94.3967 cm^3
• 极化性: 30.3764 Å^3
• 极化表面积: 96.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.06
• LOG S: -0.97
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4