5-{2-[4-(pentan-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 718447
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1nnc(c1)C(CCC)C
• Canonical SMILES: CCCC(c1nnn(c1)CCc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C13H19N5O2/c1-3-4-9(2)11-8-18(17-16-11)6-5-10-7-14-13(20)15-12(10)19/h7-9H,3-6H2,1-2H3,(H2,14,15,19,20)
• InChIKey: IIQBNWCIKKBENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(pentan-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(pentan-2-yl)-1,2,3-triazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(1-methylbutyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Log P: 1.3509862
• Molar Refractivity: 84.9081 cm^3
• Polarizability: 27.867353 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.01204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.350969
• LogD (pH = 7.4): 1.3499385

供应商提供(Chembridge)

• Log P: 1.8
• LOG S: -2.76
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2