1-(3-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]methyl}phenyl)ethan-1-one

• ChemBase ID: 732448
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(nc(c(cn1)C(NCc1cc(C(=O)C)ccc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H32N4O/c1-16(24-14-19-9-8-10-20(13-19)18(3)28)22-15-25-23(26-17(22)2)27(4)21-11-6-5-7-12-21/h8-10,13,15-16,21,24H,5-7,11-12,14H2,1-4H3
• InChIKey: ZJYTWNRBIXYGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3493385
• LogD (pH = 7.4): 3.0650647
• Log P: 4.0242505
• Molar Refractivity: 115.3848 cm^3
• Polarizability: 43.98716 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -5.41
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7