14-(2-tert-butylpyrimidin-5-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 792318
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cnc(nc1)C(C)(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)C(C)(C)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C20H23N5O/c1-12-5-6-16-24-15-10-21-17(26)7-14(18(15)25(16)11-12)13-8-22-19(23-9-13)20(2,3)4/h5-6,8-9,11,14H,7,10H2,1-4H3,(H,21,26)
• InChIKey: ZIIOEKMZPHHTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(2-tert-butylpyrimidin-5-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(2-tert-butylpyrimidin-5-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(2-tert-butylpyrimidin-5-yl)-8-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9518962
• LogD (pH = 7.4): 2.4787621
• Log P: 2.492785
• Molar Refractivity: 101.2267 cm^3
• Polarizability: 37.97944 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.86
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 2