3-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 751246
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCc2c(nc(nc2CC1)C)NC1CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H23N5O2/c1-12-20-16-8-11-24(19(26)15-4-3-9-23(2)18(15)25)10-7-14(16)17(21-12)22-13-5-6-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: PPJAJSFEAZQNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methylpyridin-2-one
• Synonyms: 3-{[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}-1-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.571074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57403153
• LogD (pH = 7.4): 0.9675379
• Log P: 0.97581017
• Molar Refractivity: 101.7385 cm^3
• Polarizability: 36.987385 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.29
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3