4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 529624
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C19H27N5O3/c1-12(2)10-14-11-15(22-19(27)21-14)18(26)24-7-4-13(5-8-24)16(25)17-20-6-9-23(17)3/h6,9,11-13,16,25H,4-5,7-8,10H2,1-3H3,(H,21,22,27)
• InChIKey: ZSYIUYZDOUUIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl}-6-(2-methylpropyl)-1H-pyrimidin-2-one
• Synonyms: 4-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)-6-isobutylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19639777
• LogD (pH = 7.4): 0.54901814
• Log P: 0.5593174
• Molar Refractivity: 102.5372 cm^3
• Polarizability: 38.633385 Å^3
• Polar Surface Area: 99.82 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: 0.17
• LOG S: -3.38
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5