methyl 6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxylate

• ChemBase编号: 461211
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(c2nc(C(=O)OC)cnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COC(=O)c1cncc(n1)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)4-14-18-5-11-8-21(9-13(11)19-14)15-7-17-6-12(20-15)16(22)23-3/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: UTCHGWRHQDGRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxylate
• 别名: methyl 6-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9781615
• LogD (pH = 7.4): 1.9782284
• Log P: 1.9782293
• 摩尔折射率: 85.8498 cm^3
• 极化性: 32.17963 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.21
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 5