4,6-dimethyl-3-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 851742
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C17H21N5O2/c1-11-10-12(2)20-15(23)14(11)16(24)22-8-4-13(5-9-22)21-17-18-6-3-7-19-17/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,20,23)(H,18,19,21)
• InChIKey: NUDGVAURWWJOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[4-(2-pyrimidinylamino)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27535996
• LogD (pH = 7.4): -0.27224562
• Log P: -0.27211523
• Molar Refractivity: 94.1614 cm^3
• Polarizability: 34.11915 Å^3
• Polar Surface Area: 87.22 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: 0.2
• LOG S: -3.07
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3