6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 743048
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=c1cc(C(=O)N2Cc3c(C2)cnc(n3)C(C)(C)C)n(c(=O)n1C)C
• InChI: InChI=1S/C17H21N5O3/c1-17(2,3)15-18-7-10-8-22(9-11(10)19-15)14(24)12-6-13(23)21(5)16(25)20(12)4/h6-7H,8-9H2,1-5H3
• InChIKey: DTKZAHCBMJRDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.111755
• LogD (pH = 7.4): 1.1117908
• Log P: 1.1117913
• Molar Refractivity: 92.3197 cm^3
• Polarizability: 34.39221 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -2.98
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 2