5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 567274
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(nc(cc(n1)C)NCc1c(=O)[nH]c(=O)[nH]c1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2c[nH]c(=O)[nH]c2=O)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H15N5O3/c1-9-6-13(17-7-10-8-18-16(24)21-15(10)23)20-14(19-9)11-4-2-3-5-12(11)22/h2-6,8,22H,7H2,1H3,(H,17,19,20)(H2,18,21,23,24)
• InChIKey: DGCQDMSBZMHQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3528814
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1717838
• LogD (pH = 7.4): 1.1496596
• Log P: 1.3422906
• Molar Refractivity: 99.0529 cm^3
• Polarizability: 33.006653 Å^3
• Polar Surface Area: 116.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.68
• LOG S: -1.74
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 4