N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 759131
• Molecular Formular: C12H11N5O3S
• Molecular Mass: 305.31244
• Monoisotopic Mass: 305.05826024
• SMILES: c12n(cc(n1)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)cc(s2)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1nc2n(c1)cc(s2)C
• InChI: InChI=1S/C12H11N5O3S/c1-6-4-17-5-7(14-12(17)21-6)3-13-10(19)8-2-9(18)16-11(20)15-8/h2,4-5H,3H2,1H3,(H,13,19)(H2,15,16,18,20)
• InChIKey: TUURGFCNSWFUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5623737
• LogD (pH = 7.4): -0.5555079
• Log P: -0.5391203
• Molar Refractivity: 86.5946 cm^3
• Polarizability: 27.636965 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.59
• LOG S: -1.93
• Polar Surface Area: 112.12 Å^2
• Rotatable Bonds: 3