methyl 5-(2-amino-5-methylpyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 354774
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: c12c(n[nH]c2CCN(c2nc(ncc2C)N)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)c1nc(N)ncc1C
• InChI: InChI=1S/C13H16N6O2/c1-7-5-15-13(14)16-11(7)19-4-3-9-8(6-19)10(18-17-9)12(20)21-2/h5H,3-4,6H2,1-2H3,(H,17,18)(H2,14,15,16)
• InChIKey: RPNCBZFPLNIPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-amino-5-methylpyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-(2-amino-5-methylpyrimidin-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: methyl 5-(2-amino-5-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.897192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15731674
• LogD (pH = 7.4): 0.9087204
• Log P: 1.0646908
• 摩尔折射率: 80.4028 cm^3
• 极化性: 28.212505 Å^3
• 极化表面积: 110.02 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.91
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 3