6-(aminomethyl)-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 845658
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: c1(c2nc(sc2)C)[nH]c(=O)cc(n1)CN
• Canonical SMILES: Cc1nc(cs1)c1nc(CN)cc(=O)[nH]1
• InChI: InChI=1S/C9H10N4OS/c1-5-11-7(4-15-5)9-12-6(3-10)2-8(14)13-9/h2,4H,3,10H2,1H3,(H,12,13,14)
• InChIKey: NCYBOVBVGJKKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(aminomethyl)-2-(2-methyl-1,3-thiazol-4-yl)-3H-pyrimidin-4-one
• Synonyms: 6-(aminomethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1798935
• LogD (pH = 7.4): -1.6446954
• Log P: -0.98358613
• Molar Refractivity: 58.3176 cm^3
• Polarizability: 21.613333 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.08
• LOG S: -1.21
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2