2-[(2-amino-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 533223
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(nc(cc1NCCO)c1ccc(C(N2CCOCC2)C)cc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H25N5O2/c1-13(23-7-10-25-11-8-23)14-2-4-15(5-3-14)16-12-17(20-6-9-24)22-18(19)21-16/h2-5,12-13,24H,6-11H2,1H3,(H3,19,20,21,22)
• InChIKey: VSJBTMCTVZXVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-amino-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-({2-amino-6-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.557799
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7123277
• LogD (pH = 7.4): 1.0109333
• Log P: 1.4492762
• Molar Refractivity: 100.9685 cm^3
• Polarizability: 38.598225 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.09
• LOG S: -1.63
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6