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

• ChemBase ID: 751144
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20N6O2/c26-18-16(10-21-13-23-18)19(27)25-8-1-2-15(12-25)17-22-7-9-24(17)11-14-3-5-20-6-4-14/h3-7,9-10,13,15H,1-2,8,11-12H2,(H,21,23,26)
• InChIKey: DQPAQOLOCKCSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0851953
• LogD (pH = 7.4): -0.2078513
• Log P: -0.16944896
• Molar Refractivity: 98.9392 cm^3
• Polarizability: 37.48724 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.8
• LOG S: -0.33
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4