5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 612636
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1C[C@H]3[C@@H](C1)CC=C(C3)C)cc(n2)C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cc(C)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C19H22N4O3/c1-10-4-5-12-8-23(9-13(12)6-10)18(25)14-7-11(2)20-16-15(14)17(24)21-19(26)22(16)3/h4,7,12-13H,5-6,8-9H2,1-3H3,(H,21,24,26)/t12-,13+/m1/s1
• InChIKey: FLKHKHMQTYMXBX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1,7-dimethyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 1,7-dimethyl-5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.95646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85960054
• LogD (pH = 7.4): 0.84799796
• Log P: 0.8597555
• Molar Refractivity: 97.7945 cm^3
• Polarizability: 35.947617 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.71
• LOG S: -2.49
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 1