5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 595859
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H25N5O2/c1-13-21-11-16(18(25)22-13)19(26)23-8-5-15(6-9-23)17-20-7-10-24(17)12-14-3-2-4-14/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H,21,22,25)
• InChIKey: YRFWWSFKIFTGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.011678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23878455
• LogD (pH = 7.4): 0.40186962
• Log P: 0.44168755
• Molar Refractivity: 97.671 cm^3
• Polarizability: 37.26745 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -3.05
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4