N-butyl-2-(phenylamino)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 459617
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C20H22N4OS/c1-2-3-10-24(14-16-9-11-26-15-16)19(25)17-12-21-20(22-13-17)23-18-7-5-4-6-8-18/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,21,22,23)
• InChIKey: QSTDZYHMKNEUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-(phenylamino)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-butyl-2-(phenylamino)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-butyl-N-(3-thienylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8089695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2952485
• LogD (pH = 7.4): 4.295252
• Log P: 4.2952538
• Molar Refractivity: 105.6183 cm^3
• Polarizability: 39.55429 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.6
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8