({4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase ID: 411773
• Molecular Formular: C34H37N5O2
• Molecular Mass: 547.68988
• Monoisotopic Mass: 547.29472545
• SMILES: c12n(nc(c1)C(=O)N1CC(COc3ccc(CN(Cc4c5c(ccc4)cccc5)C)cc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C34H37N5O2/c1-24-18-25(2)39-33(35-24)19-32(36-39)34(40)38-17-7-8-27(21-38)23-41-30-15-13-26(14-16-30)20-37(3)22-29-11-6-10-28-9-4-5-12-31(28)29/h4-6,9-16,18-19,27H,7-8,17,20-23H2,1-3H3
• InChIKey: NQZDLLAJMHEFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC Traditional name: ({4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• Synonyms: 1-[4-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-methyl-N-(1-naphthylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2487757
• LogD (pH = 7.4): 3.8145163
• Log P: 5.4774623
• Molar Refractivity: 174.3235 cm^3
• Polarizability: 63.5268 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.52
• LOG S: -7.35
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 8