(3S,4R)-3-benzyl-1-methyl-N-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine

• ChemBase ID: 623934
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(n2c(nc(c1)C)ccn2)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)Nc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C20H25N5/c1-15-12-20(25-19(22-15)8-10-21-25)23-18-9-11-24(2)14-17(18)13-16-6-4-3-5-7-16/h3-8,10,12,17-18,23H,9,11,13-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: IOVRGZYCWNLLLU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-methyl-N-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-methyl-N-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• Synonyms: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7443944
• LogD (pH = 7.4): 0.8714794
• Log P: 2.4309142
• Molar Refractivity: 112.3757 cm^3
• Polarizability: 38.502106 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -3.67
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4