N6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-9H-purine-2,6-diamine

• ChemBase ID: 718240
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c2c(c(nc1N)NCC1Cc3c(OC1)c(OC)ccc3)nc[nH]2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6O2/c1-23-11-4-2-3-10-5-9(7-24-13(10)11)6-18-14-12-15(20-8-19-12)22-16(17)21-14/h2-4,8-9H,5-7H2,1H3,(H4,17,18,19,20,21,22)
• InChIKey: FWITVGYOUVTFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: N6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-9H-purine-2,6-diamine
• Synonyms: N~6~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-9H-purine-2,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736665
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2509655
• LogD (pH = 7.4): 1.2495351
• Log P: 1.2513399
• Molar Refractivity: 91.6743 cm^3
• Polarizability: 33.84238 Å^3
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.41
• LOG S: -3.64
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 4