N-[(4-phenyloxan-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 741601
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCC1(CCOCC1)c1ccccc1)C)C
• InChI: InChI=1S/C22H27N5O/c1-16-20(17(2)27(3)26-16)19-9-12-23-21(25-19)24-15-22(10-13-28-14-11-22)18-7-5-4-6-8-18/h4-9,12H,10-11,13-15H2,1-3H3,(H,23,24,25)
• InChIKey: OETYSTPKGCTKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.923257
• LogD (pH = 7.4): 2.9267144
• Log P: 2.9267585
• Molar Refractivity: 124.0575 cm^3
• Polarizability: 43.26801 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.23
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5