5-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 550423
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c12c([nH]nc2CCN(c2nc(nc(c2)OC(C)C)N)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C15H21N7O2/c1-8(2)24-12-6-11(18-15(16)19-12)22-5-4-10-9(7-22)13(21-20-10)14(23)17-3/h6,8H,4-5,7H2,1-3H3,(H,17,23)(H,20,21)(H2,16,18,19)
• InChIKey: FQRKITTZMBTTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-amino-6-isopropoxypyrimidin-4-yl)-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2-amino-6-isopropoxypyrimidin-4-yl)-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3905115
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.33673573
• LogD (pH = 7.4): 0.8036492
• Log P: 0.9049527
• 摩尔折射率: 92.9393 cm^3
• 极化性: 32.89872 Å^3
• 极化表面积: 122.05 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: 3
• Log P: 2.22
• LOG S: -3.51
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 4