N-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 816656
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(cn(nc1)C)c1nc(ncc1)N(CCN1CCOCC1)C
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N(CCN1CCOCC1)C
• InChI: InChI=1S/C15H22N6O/c1-19(5-6-21-7-9-22-10-8-21)15-16-4-3-14(18-15)13-11-17-20(2)12-13/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: HAQVAGKVBJVEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-4-(1-methylpyrazol-4-yl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• Synonyms: N-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.013958689
• LogD (pH = 7.4): 1.0366831
• Log P: 1.0976452
• Molar Refractivity: 97.8581 cm^3
• Polarizability: 33.583267 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -1.46
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5