4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)morpholine-2-carboxamide

• ChemBase ID: 582164
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: n1c(N2CC(C(=O)N)OCC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: NC(=O)C1OCCN(C1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C17H21N5O2S/c1-11-4-2-3-5-12(11)10-25-17-20-14(18)8-15(21-17)22-6-7-24-13(9-22)16(19)23/h2-5,8,13H,6-7,9-10H2,1H3,(H2,19,23)(H2,18,20,21)
• InChIKey: AXKABEZBUVPKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)morpholine-2-carboxamide
• IUPAC Traditional name: 4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)morpholine-2-carboxamide
• Synonyms: 4-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9704119
• LogD (pH = 7.4): 2.3160582
• Log P: 2.6233847
• Molar Refractivity: 101.6128 cm^3
• Polarizability: 37.485413 Å^3
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.36
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 5