(3S)-1-benzyl-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase ID: 636973
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c12c(c(nc(n1)CCC)N[C@@H]1CN(Cc3ccccc3)CC1)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2CCN(C2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6/c1-3-7-18-23-19(17-12-21-25(2)20(17)24-18)22-16-10-11-26(14-16)13-15-8-5-4-6-9-15/h4-6,8-9,12,16H,3,7,10-11,13-14H2,1-2H3,(H,22,23,24)/t16-/m0/s1
• InChIKey: RVQQUPYAWBHPFF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-benzyl-N-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• Synonyms: N-[(3S)-1-benzyl-3-pyrrolidinyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.741856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14056952
• LogD (pH = 7.4): 1.8763001
• Log P: 3.2857928
• Molar Refractivity: 117.4639 cm^3
• Polarizability: 40.14342 Å^3
• Polar Surface Area: 58.87 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: 2.76
• LOG S: -3.1
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6