N-[2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)ethyl]acetamide

• ChemBase编号: 758624
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCNC(=O)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCNC(=O)C)CC
• InChI: InChI=1S/C16H24N6O2/c1-4-21(5-2)10-13-8-19-15-14(9-20-22(15)11-13)16(24)18-7-6-17-12(3)23/h8-9,11H,4-7,10H2,1-3H3,(H,17,23)(H,18,24)
• InChIKey: KOZQAMNOJVNNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.770373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4205763
• LogD (pH = 7.4): -1.660172
• Log P: -0.59583557
• 摩尔折射率: 103.1822 cm^3
• 极化性: 34.567486 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.9
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 8