N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 778699
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2Nc1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C16H18N6O/c1-23-10-5-6-11-9(7-10)3-2-4-13(11)19-14-12-8-18-22-15(12)21-16(17)20-14/h5-8,13H,2-4H2,1H3,(H4,17,18,19,20,21,22)
• InChIKey: BRJFEBPZWIPUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7019224
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2310423
• LogD (pH = 7.4): 1.6059328
• Log P: 2.2129498
• Molar Refractivity: 91.1013 cm^3
• Polarizability: 33.13433 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.15
• LOG S: -4.16
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3