methyl 5-cyano-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpyridine-3-carboxylate

• ChemBase编号: 348626
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: N1(c2nc(c(cc2C#N)C(=O)OC)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc(C)c(cc1C#N)C(=O)OC
• InChI: InChI=1S/C17H17N5O2/c1-4-15-19-7-12-8-22(9-14(12)21-15)16-11(6-18)5-13(10(2)20-16)17(23)24-3/h5,7H,4,8-9H2,1-3H3
• InChIKey: SCGXQACEDZAJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-methylnicotinate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.5508857
• LogD (pH = 7.4): 2.551052
• Log P: 2.5510542
• 摩尔折射率: 89.5422 cm^3
• 极化性: 32.98055 Å^3
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 1.64
• LOG S: -3.22
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6