6-tert-butyl-2-(3-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 323227
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)c1cc(CN(Cc2n(ccn2)C)CCO)ccc1
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C22H29N5O2/c1-22(2,3)18-13-20(29)25-21(24-18)17-7-5-6-16(12-17)14-27(10-11-28)15-19-23-8-9-26(19)4/h5-9,12-13,28H,10-11,14-15H2,1-4H3,(H,24,25,29)
• InChIKey: QNYJRXSOXFGRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-(3-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-tert-butyl-2-(3-{[(2-hydroxyethyl)[(1-methylimidazol-2-yl)methyl]amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-tert-butyl-2-[3-({(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.068565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.87246066
• LogD (pH = 7.4): 1.897543
• Log P: 1.9667996
• Molar Refractivity: 115.8591 cm^3
• Polarizability: 43.687214 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -3.38
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 8