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

• ChemBase ID: 725459
• Molecular Formular: C16H22N6O4
• Molecular Mass: 362.38368
• Monoisotopic Mass: 362.17025321
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2n(c(nn2)CO)C)CCC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H22N6O4/c1-20-12(9-23)18-19-14(20)10-4-3-5-22(8-10)13(24)6-11-7-17-16(26)21(2)15(11)25/h7,10,23H,3-6,8-9H2,1-2H3,(H,17,26)
• InChIKey: PUWUBZZDYHYEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.557764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4721267
• LogD (pH = 7.4): -2.4723816
• Log P: -2.4720826
• Molar Refractivity: 93.3986 cm^3
• Polarizability: 34.67459 Å^3
• Polar Surface Area: 120.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.01
• LOG S: -2.29
• Polar Surface Area: 126.11 Å^2
• Rotatable Bonds: 4