2-(ethylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 733823
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: N(C(=O)c1cnc(nc1)NCC)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H22N4O2S/c1-2-18-17-19-8-14(9-20-17)16(22)21(10-13-5-7-24-12-13)11-15-4-3-6-23-15/h5,7-9,12,15H,2-4,6,10-11H2,1H3,(H,18,19,20)
• InChIKey: XPHSYQBHNXIXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7795173
• LogD (pH = 7.4): 1.779603
• Log P: 1.7796041
• Molar Refractivity: 96.4556 cm^3
• Polarizability: 35.492672 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.84
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7