4,6-dimethyl-3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 507865
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H19N7O2/c1-10-7-11(2)22-16(25)12(10)17(26)24-5-3-23(4-6-24)15-13-14(19-8-18-13)20-9-21-15/h7-9H,3-6H2,1-2H3,(H,22,25)(H,18,19,20,21)
• InChIKey: MLMWOUJIXWWCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.812184
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.35567057
• LogD (pH = 7.4): -0.2519541
• Log P: -0.24714431
• Molar Refractivity: 98.2258 cm^3
• Polarizability: 35.955498 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.1
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 2