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

• ChemBase ID: 776115
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)nc(C(=O)OC)cc(n1)C
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H21N5O2/c1-10-6-12(14(23)24-5)21-16(19-10)22-8-11-7-18-15(17(2,3)4)20-13(11)9-22/h6-7H,8-9H2,1-5H3
• InChIKey: JZZAAOBOABEQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0715413
• LogD (pH = 7.4): 3.071948
• Log P: 3.0719533
• Molar Refractivity: 90.9778 cm^3
• Polarizability: 33.940834 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: 2.99
• LOG S: -4.14
• Polar Surface Area: 81.1 Å^2
• Rotatable Bonds: 4