ethyl 5-(2,6-dimethylpyrimidine-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 468680
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc(n1)C)CC
• InChI: InChI=1S/C18H23N5O3/c1-5-23-15-7-8-22(10-13(15)16(21-23)18(25)26-6-2)17(24)14-9-11(3)19-12(4)20-14/h9H,5-8,10H2,1-4H3
• InChIKey: GVSSXTSODVHQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,6-dimethylpyrimidine-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,6-dimethylpyrimidine-4-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90829694
• LogD (pH = 7.4): 0.9083978
• Log P: 0.90839905
• 摩尔折射率: 108.402 cm^3
• 极化性: 36.046726 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -4.12
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 2