5-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 643201
• Molecular Formular: C17H23N5O4
• Molecular Mass: 361.39562
• Monoisotopic Mass: 361.17500424
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(C(c2n(ccn2)C)O)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H23N5O4/c1-20-8-5-18-15(20)14(24)11-3-6-22(7-4-11)13(23)9-12-10-19-17(26)21(2)16(12)25/h5,8,10-11,14,24H,3-4,6-7,9H2,1-2H3,(H,19,26)
• InChIKey: ZOJNCTGCRBTKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.557302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9407605
• LogD (pH = 7.4): -1.5861936
• Log P: -1.5778658
• Molar Refractivity: 93.1838 cm^3
• Polarizability: 35.502106 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.8
• Polar Surface Area: 113.22 Å^2
• Rotatable Bonds: 4