N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 850684
• Molecular Formular: C9H10N6O3S
• Molecular Mass: 282.2791
• Monoisotopic Mass: 282.05350921
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H10N6O3S/c10-8-15-14-5(19-8)1-2-11-6(16)4-3-12-9(18)13-7(4)17/h3H,1-2H2,(H2,10,15)(H,11,16)(H2,12,13,17,18)
• InChIKey: CPBBBSBSRYOTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974769
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.1864398
• LogD (pH = 7.4): -2.1975706
• Log P: -2.186292
• Molar Refractivity: 66.9064 cm^3
• Polarizability: 24.241028 Å^3
• Polar Surface Area: 139.1 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: -1.96
• LOG S: -0.9
• Polar Surface Area: 146.62 Å^2
• Rotatable Bonds: 4