4-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 449418
• Molecular Formular: C10H12N6O2S
• Molecular Mass: 280.30628
• Monoisotopic Mass: 280.07424465
• SMILES: s1c(nnc1CCCNc1c(C(=O)O)cncn1)N
• Canonical SMILES: Nc1nnc(s1)CCCNc1ncncc1C(=O)O
• InChI: InChI=1S/C10H12N6O2S/c11-10-16-15-7(19-10)2-1-3-13-8-6(9(17)18)4-12-5-14-8/h4-5H,1-3H2,(H2,11,16)(H,17,18)(H,12,13,14)
• InChIKey: NYVWRAUZSSDPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.551805
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.010673
• LogD (pH = 7.4): -2.4903288
• Log P: -0.7522906
• Molar Refractivity: 73.3847 cm^3
• Polarizability: 25.29785 Å^3
• Polar Surface Area: 126.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.91
• LOG S: -1.57
• Polar Surface Area: 126.91 Å^2
• Rotatable Bonds: 6