(oxolan-2-ylmethyl)({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase ID: 689384
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(ncc(CN(Cc2ncccc2)CC2OCCC2)cn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)CN(Cc1cnc(nc1)c1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H23N5O/c1-3-9-22-18(6-1)15-26(16-19-7-5-11-27-19)14-17-12-24-21(25-13-17)20-8-2-4-10-23-20/h1-4,6,8-10,12-13,19H,5,7,11,14-16H2
• InChIKey: RVMBWMDYZNOPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.726594
• LogD (pH = 7.4): 2.4283266
• Log P: 2.4512916
• Molar Refractivity: 114.3354 cm^3
• Polarizability: 41.007626 Å^3
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.35
• LOG S: -0.68
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 7