5-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 615350
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(ncc(CN2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C24H28N4O/c1-17(2)27-24-25-13-18(14-26-24)15-28-11-5-8-22(16-28)23(29)21-10-9-19-6-3-4-7-20(19)12-21/h3-4,6-7,9-10,12-14,17,22H,5,8,11,15-16H2,1-2H3,(H,25,26,27)
• InChIKey: FQHLLTTVHXGJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: (1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9958351
• LogD (pH = 7.4): 3.5888183
• Log P: 3.8888133
• Molar Refractivity: 119.0674 cm^3
• Polarizability: 46.089645 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -4.3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6