N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 780602
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C17H17N3O3S/c21-10-13(7-12-4-6-24-11-12)8-19-16(22)14-9-18-15-3-1-2-5-20(15)17(14)23/h1-6,9,11,13,21H,7-8,10H2,(H,19,22)
• InChIKey: VSVYGYSJSAKOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7500383
• LogD (pH = 7.4): 0.7500387
• Log P: 0.7500387
• Molar Refractivity: 93.0982 cm^3
• Polarizability: 34.54633 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 6