(3S)-1-benzyl-N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-amine

• ChemBase ID: 818853
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12c(c(nc(n1)COC)N[C@@H]1CN(Cc3ccccc3)CCC1)cnn2C
• Canonical SMILES: COCc1nc(N[C@H]2CCCN(C2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6O/c1-25-20-17(11-21-25)19(23-18(24-20)14-27-2)22-16-9-6-10-26(13-16)12-15-7-4-3-5-8-15/h3-5,7-8,11,16H,6,9-10,12-14H2,1-2H3,(H,22,23,24)/t16-/m0/s1
• InChIKey: WMBZUDPPUSYVKV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-amine
• IUPAC Traditional name: (3S)-1-benzyl-N-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-amine
• Synonyms: N-[(3S)-1-benzyl-3-piperidinyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.361372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6039824
• LogD (pH = 7.4): 1.1428906
• Log P: 2.4625578
• Molar Refractivity: 119.334 cm^3
• Polarizability: 40.90281 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -2.59
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6