13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase ID: 793237
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1ccc(cc1)N(C)C)nc(cc3C)C
• InChI: InChI=1S/C19H21N5O/c1-11-9-12(2)24-19(20-11)17-15(10-16(25)21-18(17)22-24)13-5-7-14(8-6-13)23(3)4/h5-9,15H,10H2,1-4H3,(H,21,22,25)
• InChIKey: COYWWINUXLCFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC Traditional name: 13-[4-(dimethylamino)phenyl]-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• Synonyms: 10-[4-(dimethylamino)phenyl]-2,4-dimethyl-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.372293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5562575
• LogD (pH = 7.4): 2.6492329
• Log P: 2.6506016
• Molar Refractivity: 111.0284 cm^3
• Polarizability: 36.32013 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -4.62
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2