4-(6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)morpholine

• ChemBase ID: 583589
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: N1(c2cc(N3CCOCC3)ncn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ncnc(c1)N1CCOCC1)(C)C
• InChI: InChI=1S/C18H24N6O/c1-18(2,3)17-19-9-13-10-24(11-14(13)22-17)16-8-15(20-12-21-16)23-4-6-25-7-5-23/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: ZYSYEZBMMISNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.0962596
• LogD (pH = 7.4): 3.2343884
• Log P: 3.3240473
• Molar Refractivity: 98.9171 cm^3
• Polarizability: 36.1915 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.47
• LOG S: -2.08
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 3