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

• ChemBase编号: 701063
• 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)C(C)(C)C)C1
• Canonical SMILES: COC(=O)c1cncc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H19N5O2/c1-16(2,3)15-18-5-10-8-21(9-12(10)20-15)13-7-17-6-11(19-13)14(22)23-4/h5-7H,8-9H2,1-4H3
• InChIKey: YUVJPEVRZYIYEJ-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}pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxylate
• 别名: methyl 6-(2-tert-butyl-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): 2.3765986
• LogD (pH = 7.4): 2.3766346
• Log P: 2.376635
• 摩尔折射率: 85.7757 cm^3
• 极化性: 32.178978 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.06
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 4