(4aR)-3-[4-(dimethylamino)phenyl]-4a-(1H-indol-3-yl)-6,8-dimethyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase ID: 181421
• Molecular Formular: C23H23N7O2
• Molecular Mass: 429.47442
• Monoisotopic Mass: 429.19132301
• SMILES: [C@]12(C(=NNC(=N2)c2ccc(N(C)C)cc2)N(C(=O)N(C1=O)C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N(C)C(=O)[C@]2(C(=NNC(=N2)c2ccc(cc2)N(C)C)N1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N7O2/c1-28(2)15-11-9-14(10-12-15)19-25-23(17-13-24-18-8-6-5-7-16(17)18)20(27-26-19)29(3)22(32)30(4)21(23)31/h5-13,24H,1-4H3,(H,25,26)/t23-/m1/s1
• InChIKey: SZRGHBVMZDDBEE-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR)-3-[4-(dimethylamino)phenyl]-4a-(1H-indol-3-yl)-6,8-dimethyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC Traditional name: (4aR)-3-[4-(dimethylamino)phenyl]-4a-(1H-indol-3-yl)-6,8-dimethyl-2H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

Database IDs

• PubChem SID: 164237331
• PubChem CID: 6575351

CALCULATED PROPERTIES

• Acid pKa: 15.574252
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5939996
• LogD (pH = 7.4): 2.62232
• Log P: 2.6226888
• Molar Refractivity: 132.0997 cm^3
• Polarizability: 46.36492 Å^3
• Polar Surface Area: 96.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds