N-(1-benzothiophen-5-ylmethyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 399917
• Molecular Formular: C17H15N3O2S
• Molecular Mass: 325.3849
• Monoisotopic Mass: 325.08849774
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H15N3O2S/c21-16(13-9-18-15(11-2-3-11)20-17(13)22)19-8-10-1-4-14-12(7-10)5-6-23-14/h1,4-7,9,11H,2-3,8H2,(H,19,21)(H,18,20,22)
• InChIKey: GDJIZVNTTNCPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.948086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8750478
• LogD (pH = 7.4): 1.8644631
• Log P: 1.8751867
• Molar Refractivity: 87.4948 cm^3
• Polarizability: 34.506096 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.73
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4