1-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase编号: 575332
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H22N6O2/c1-11-13(9-19-14-4-5-20-22(11)14)16(24)18-6-8-21-7-2-3-12(10-21)15(17)23/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,17,23)(H,18,24)
• InChIKey: WQHZBQJVUBMYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]piperidine-3-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1762698
• LogD (pH = 7.4): -1.4051901
• Log P: -0.63242966
• 摩尔折射率: 100.9676 cm^3
• 极化性: 33.772728 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: -1.21
• LOG S: -1.89
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 5