N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 354021
• Molecular Formular: C12H16N6O3S
• Molecular Mass: 324.35884
• Monoisotopic Mass: 324.1004594
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCc1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H16N6O3S/c1-17-7(6-9(19)18(2)12(17)21)10(20)14-5-3-4-8-15-16-11(13)22-8/h6H,3-5H2,1-2H3,(H2,13,16)(H,14,20)
• InChIKey: PMTAZGALPGLXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.995753
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4098995
• LogD (pH = 7.4): -1.4098954
• Log P: -1.4098953
• Molar Refractivity: 82.6858 cm^3
• Polarizability: 29.672205 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.64
• LOG S: -2.33
• Polar Surface Area: 124.9 Å^2
• Rotatable Bonds: 5