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

• ChemBase ID: 461211
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxylate
• Synonyms: methyl 6-(2-isobutyl-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): 1.9781615
• LogD (pH = 7.4): 1.9782284
• Log P: 1.9782293
• Molar Refractivity: 85.8498 cm^3
• Polarizability: 32.17963 Å^3
• Polar Surface Area: 81.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.85
• LOG S: -2.21
• Polar Surface Area: 81.1 Å^2
• Rotatable Bonds: 5