6-[(diethylamino)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 688869
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12c(C(=O)N[C@@H]3C(=O)NCCCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@H]1CCCCNC1=O)CC
• InChI: InChI=1S/C18H26N6O2/c1-3-23(4-2)11-13-9-20-16-14(10-21-24(16)12-13)17(25)22-15-7-5-6-8-19-18(15)26/h9-10,12,15H,3-8,11H2,1-2H3,(H,19,26)(H,22,25)/t15-/m0/s1
• InChIKey: DEAJMOGRUYWIBD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.733162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4853883
• LogD (pH = 7.4): -0.72498214
• Log P: 0.33934084
• 摩尔折射率: 110.4794 cm^3
• 极化性: 37.51796 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.08
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6