N-cyclopropyl-2-(ethylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 736815
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22N4OS/c1-3-19-18-20-10-14(11-21-18)17(23)22(15-6-7-15)12-13-4-8-16(24-2)9-5-13/h4-5,8-11,15H,3,6-7,12H2,1-2H3,(H,19,20,21)
• InChIKey: ANBYHCRMPPRRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-(ethylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-(ethylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• Synonyms: N-cyclopropyl-2-(ethylamino)-N-[4-(methylthio)benzyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6742682
• LogD (pH = 7.4): 2.6743536
• Log P: 2.6743548
• Molar Refractivity: 101.0652 cm^3
• Polarizability: 37.308712 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.27
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7