6-methyl-14-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 816888
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n12c(nc3c1C(c1cnc(nc1)NC(C)C)CC(=O)NC3)c(ccc2)C
• Canonical SMILES: CC(Nc1ncc(cn1)C1CC(=O)NCc2c1n1cccc(c1n2)C)C
• InChI: InChI=1S/C19H22N6O/c1-11(2)23-19-21-8-13(9-22-19)14-7-16(26)20-10-15-17(14)25-6-4-5-12(3)18(25)24-15/h4-6,8-9,11,14H,7,10H2,1-3H3,(H,20,26)(H,21,22,23)
• InChIKey: CNPZZWDVMKVDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-14-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-[2-(isopropylamino)pyrimidin-5-yl]-6-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-[2-(isopropylamino)pyrimidin-5-yl]-10-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36560556
• LogD (pH = 7.4): 0.85648096
• Log P: 0.8690276
• Molar Refractivity: 102.2071 cm^3
• Polarizability: 37.36274 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -2.71
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 3