6-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 420871
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1(C(CNc2ncnc(c2)OC)c2cnccc2)CCOCC1
• Canonical SMILES: COc1ncnc(c1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2/c1-22-16-9-15(19-12-20-16)18-11-14(13-3-2-4-17-10-13)21-5-7-23-8-6-21/h2-4,9-10,12,14H,5-8,11H2,1H3,(H,18,19,20)
• InChIKey: IGCHYYJRDJSOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-4-amine
• Synonyms: 6-methoxy-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.535063
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.3541996
• LogD (pH = 7.4): 0.90684724
• Log P: 0.9204692
• Molar Refractivity: 89.2258 cm^3
• Polarizability: 33.43667 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -0.58
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6