4-(furan-3-yl)-6-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 847460
• Molecular Formular: C17H18N6O3S
• Molecular Mass: 386.42822
• Monoisotopic Mass: 386.11610947
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1=C(NC(=O)NC1c1cocc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)NCCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C17H18N6O3S/c1-9-13(14(21-16(25)19-9)11-4-6-26-8-11)15(24)18-5-3-12-7-23-17(20-12)27-10(2)22-23/h4,6-8,14H,3,5H2,1-2H3,(H,18,24)(H2,19,21,25)
• InChIKey: LQKCRLHKXGVTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-yl)-6-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-(furan-3-yl)-6-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4-(3-furyl)-6-methyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.330643
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.03336144
• LogD (pH = 7.4): 0.03667288
• Log P: 0.036719836
• Molar Refractivity: 119.9301 cm^3
• Polarizability: 36.777363 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.69
• LOG S: -2.61
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 5