N-benzyl-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrimidin-2-amine

• ChemBase ID: 725492
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(ncc(CN(Cc2ncccc2)CC2OCCC2)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H27N5O/c1-2-7-19(8-3-1)13-25-23-26-14-20(15-27-23)16-28(18-22-10-6-12-29-22)17-21-9-4-5-11-24-21/h1-5,7-9,11,14-15,22H,6,10,12-13,16-18H2,(H,25,26,27)
• InChIKey: FRCDJTZPPPSVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.624544
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.021988
• LogD (pH = 7.4): 2.8417358
• Log P: 2.874031
• Molar Refractivity: 116.2056 cm^3
• Polarizability: 44.19004 Å^3
• Polar Surface Area: 63.17 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -2.02
• Polar Surface Area: 63.17 Å^2