N-benzyl-5-[1-(oxan-2-ylmethyl)-1H-imidazol-2-yl]pyrimidin-2-amine

• ChemBase ID: 448371
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n(ccn1)CC1OCCCC1)c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: C1CCC(OC1)Cn1ccnc1c1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-6-16(7-3-1)12-22-20-23-13-17(14-24-20)19-21-9-10-25(19)15-18-8-4-5-11-26-18/h1-3,6-7,9-10,13-14,18H,4-5,8,11-12,15H2,(H,22,23,24)
• InChIKey: CPFWOIUBLXUVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[1-(oxan-2-ylmethyl)-1H-imidazol-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-[1-(oxan-2-ylmethyl)imidazol-2-yl]pyrimidin-2-amine
• Synonyms: N-benzyl-5-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-imidazol-2-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.501372
• LogD (pH = 7.4): 2.9086795
• Log P: 2.9189067
• Molar Refractivity: 113.2835 cm^3
• Polarizability: 39.12952 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.33
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6