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

• ChemBase ID: 701063
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxylate
• Synonyms: methyl 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3765986
• LogD (pH = 7.4): 2.3766346
• Log P: 2.376635
• Molar Refractivity: 85.7757 cm^3
• Polarizability: 32.178978 Å^3
• Polar Surface Area: 81.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.67
• LOG S: -2.06
• Polar Surface Area: 81.1 Å^2
• Rotatable Bonds: 4