4-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 733942
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)C(C)C
• InChI: InChI=1S/C24H26N4O2/c1-15(2)20-13-21(27-24(25)26-20)23(30)28-11-5-8-19(14-28)22(29)18-10-9-16-6-3-4-7-17(16)12-18/h3-4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-2H3,(H2,25,26,27)
• InChIKey: QTOMKLAKQGRZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: {1-[(2-amino-6-isopropyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9306018
• LogD (pH = 7.4): 3.9310586
• Log P: 3.9310644
• Molar Refractivity: 118.1566 cm^3
• Polarizability: 45.440792 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -5.92
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3