N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 563307
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H19N3O4/c1-20-8-13(4-2-3-5-13)7-15-10(17)9-6-14-12(19)16-11(9)18/h6H,2-5,7-8H2,1H3,(H,15,17)(H2,14,16,18,19)
• InChIKey: KTWXMBNNBSISQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9747715
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.44138765
• LogD (pH = 7.4): -0.45252213
• Log P: -0.44124365
• Molar Refractivity: 70.8305 cm^3
• Polarizability: 27.402323 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.39
• LOG S: -2.23
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 5