4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(propan-2-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 863966
• Molecular Formular: C18H22F3N5
• Molecular Mass: 365.3959896
• Monoisotopic Mass: 365.18273039
• SMILES: c1(nc(nc(c1)C(C)C)C(F)(F)F)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(nc(n1)C(F)(F)F)C(C)C)C
• InChI: InChI=1S/C18H22F3N5/c1-10(2)5-15-22-7-12-8-26(9-14(12)23-15)16-6-13(11(3)4)24-17(25-16)18(19,20)21/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: XPBRWGTYYAQLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(propan-2-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-isopropyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(trifluoromethyl)pyrimidine
• Synonyms: 2-isobutyl-6-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.44057
• LogD (pH = 7.4): 5.440717
• Log P: 5.440719
• Molar Refractivity: 94.6021 cm^3
• Polarizability: 34.250484 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.73
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4