2-(morpholin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 651630
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(ncc(C(=O)NCCSc2ncccc2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCSc1ccccn1
• InChI: InChI=1S/C16H19N5O2S/c22-15(18-5-10-24-14-3-1-2-4-17-14)13-11-19-16(20-12-13)21-6-8-23-9-7-21/h1-4,11-12H,5-10H2,(H,18,22)
• InChIKey: ADJHGOLRFTVIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(morpholin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-morpholin-4-yl-N-[2-(pyridin-2-ylthio)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6876135
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2357965
• LogD (pH = 7.4): 1.239373
• Log P: 1.239419
• Molar Refractivity: 95.3542 cm^3
• Polarizability: 35.31792 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.74
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6