methyl 5-(6-ethylpyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 516700
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(ncn1)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)c1ncnc(c1)CC
• InChI: InChI=1S/C14H17N5O2/c1-3-9-6-12(16-8-15-9)19-5-4-11-10(7-19)13(18-17-11)14(20)21-2/h6,8H,3-5,7H2,1-2H3,(H,17,18)
• InChIKey: OASUYPWUOUITHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.896604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0952157
• LogD (pH = 7.4): 1.5223571
• Log P: 1.5333154
• 摩尔折射率: 79.9336 cm^3
• 极化性: 28.87985 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.02
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4