4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-ethylpyrimidine

• ChemBase编号: 573839
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(ncc1)CC)C1CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C16H21N5/c1-2-15-17-7-5-12(18-15)9-21-8-6-14-13(10-21)16(20-19-14)11-3-4-11/h5,7,11H,2-4,6,8-10H2,1H3,(H,19,20)
• InChIKey: FWLAKOMLPOPXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-ethylpyrimidine
• IUPAC传统名: 4-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-ethylpyrimidine
• 别名: 3-cyclopropyl-5-[(2-ethylpyrimidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32988697
• LogD (pH = 7.4): 1.7692261
• Log P: 1.9499606
• 摩尔折射率: 83.5823 cm^3
• 极化性: 31.33884 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4