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

• ChemBase ID: 386938
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1n(cnc1c1ccccc1)C[C@H]1CCCN1)C
• InChI: InChI=1S/C21H25N5/c1-15(2)21-23-12-10-18(25-21)20-19(16-7-4-3-5-8-16)24-14-26(20)13-17-9-6-11-22-17/h3-5,7-8,10,12,14-15,17,22H,6,9,11,13H2,1-2H3/t17-/m1/s1
• InChIKey: BLPVBVORMYVGTB-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-{5-phenyl-3-[(2R)-pyrrolidin-2-ylmethyl]imidazol-4-yl}pyrimidine
• Synonyms: 2-isopropyl-4-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37447459
• LogD (pH = 7.4): 0.6102579
• Log P: 3.7826097
• Molar Refractivity: 103.7411 cm^3
• Polarizability: 42.735806 Å^3
• Polar Surface Area: 55.63 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: 3.53
• LOG S: -3.74
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5