6-[2-(2-aminoethyl)morpholin-4-yl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine

• ChemBase ID: 453203
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1c(N2CC(OCC2)CCN)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: NCCC1OCCN(C1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C18H25N5OS/c1-13-2-4-14(5-3-13)12-25-18-21-16(20)10-17(22-18)23-8-9-24-15(11-23)6-7-19/h2-5,10,15H,6-9,11-12,19H2,1H3,(H2,20,21,22)
• InChIKey: HDLZXXAHBKFBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2-aminoethyl)morpholin-4-yl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-[2-(2-aminoethyl)morpholin-4-yl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-amine
• Synonyms: 6-[2-(2-aminoethyl)morpholin-4-yl]-2-[(4-methylbenzyl)thio]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.614669
• LogD (pH = 7.4): 0.19957803
• Log P: 3.0631306
• Molar Refractivity: 106.4461 cm^3
• Polarizability: 39.624275 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -3.16
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 6