methyl 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylate

• ChemBase编号: 673829
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(c2ncc(C(=O)OC)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H20N4O2/c1-17(2,3)16-19-8-12-9-21(10-13(12)20-16)14-6-5-11(7-18-14)15(22)23-4/h5-8H,9-10H2,1-4H3
• InChIKey: JANHDIUSFACKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carboxylate
• 别名: methyl 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5899367
• LogD (pH = 7.4): 3.622852
• Log P: 3.6232889
• 摩尔折射率: 88.3046 cm^3
• 极化性: 33.04084 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 1.71
• LOG S: -2.94
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4