2-[4-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)phenyl]-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 400229
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN([C@H]2[C@H](O)CCCC2)CC)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN([C@@H]1CCCC[C@H]1O)CC
• InChI: InChI=1S/C22H31N3O2/c1-3-7-18-14-21(27)24-22(23-18)17-12-10-16(11-13-17)15-25(4-2)19-8-5-6-9-20(19)26/h10-14,19-20,26H,3-9,15H2,1-2H3,(H,23,24,27)/t19-,20-/m1/s1
• InChIKey: KHIFNEXLWKZATJ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)phenyl]-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[4-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)phenyl]-6-propyl-3H-pyrimidin-4-one
• Synonyms: 2-[4-({ethyl[trans-2-hydroxycyclohexyl]amino}methyl)phenyl]-6-propylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.956262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14838037
• LogD (pH = 7.4): 1.4158627
• Log P: 2.6780665
• Molar Refractivity: 110.6313 cm^3
• Polarizability: 42.16077 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -4.98
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7