5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol

• ChemBase ID: 340179
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: c1(C(=O)N2CCC(Cn3cncc3)CC2)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C21H23N5O2S/c27-20-18(12-23-19(24-20)14-29-17-4-2-1-3-5-17)21(28)26-9-6-16(7-10-26)13-25-11-8-22-15-25/h1-5,8,11-12,15-16H,6-7,9-10,13-14H2,(H,23,24,27)
• InChIKey: LWCLFDFANVKRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 5-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol
• Synonyms: 5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}-2-[(phenylthio)methyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.453865
• LogD (pH = 7.4): 3.026946
• Log P: 3.10422
• Molar Refractivity: 115.1088 cm^3
• Polarizability: 43.124004 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -3.19
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6