6-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase ID: 349978
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-14-22-18(10-20(26)23-14)16-7-4-8-25(12-16)13-17-11-21-19(24-17)9-15-5-2-3-6-15/h10-11,15-16H,2-9,12-13H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: LFXMQRVETMHKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• Synonyms: 6-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-piperidinyl)-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.572276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6053319
• LogD (pH = 7.4): 3.0953858
• Log P: 3.3567123
• Molar Refractivity: 102.4671 cm^3
• Polarizability: 39.326893 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -1.32
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 5