2-methoxy-5-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 856368
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(n(c2ccc(CN3CCCC3)cc2)ccn1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C19H21N5O/c1-25-19-21-12-16(13-22-19)18-20-8-11-24(18)17-6-4-15(5-7-17)14-23-9-2-3-10-23/h4-8,11-13H,2-3,9-10,14H2,1H3
• InChIKey: VXNLZVKBSJRIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-methoxy-5-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-methoxy-5-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9171057
• LogD (pH = 7.4): 0.5751277
• Log P: 2.705979
• Molar Refractivity: 118.2652 cm^3
• Polarizability: 38.44187 Å^3
• Polar Surface Area: 56.07 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: 2.94
• LOG S: -3.15
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5