{5-[4-(propan-2-yl)pyrimidin-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 484358
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12c([nH]nc2CO)CCN(c2nc(ccn2)C(C)C)C1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)c1nccc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O/c1-9(2)11-3-5-15-14(16-11)19-6-4-12-10(7-19)13(8-20)18-17-12/h3,5,9,20H,4,6-8H2,1-2H3,(H,17,18)
• InChIKey: WZEFAJSCVJWGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(propan-2-yl)pyrimidin-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: [5-(4-isopropylpyrimidin-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [5-(4-isopropylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.224692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2758595
• LogD (pH = 7.4): 1.2853026
• Log P: 1.2854251
• 摩尔折射率: 78.781 cm^3
• 极化性: 28.711946 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.41
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3