3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylpyridine

• ChemBase ID: 509744
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(C(=O)c2c(nccc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1ncccc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H20N4O/c1-11-13(6-5-7-18-11)15(22)21-9-12-8-19-16(17(2,3)4)20-14(12)10-21/h5-8H,9-10H2,1-4H3
• InChIKey: YLVDUODLUCZPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylpyridine
• IUPAC Traditional name: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylpyridine
• Synonyms: 2-tert-butyl-6-[(2-methylpyridin-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1441193
• LogD (pH = 7.4): 2.1880233
• Log P: 2.1886146
• Molar Refractivity: 85.0005 cm^3
• Polarizability: 32.070396 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -2.74
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2