6-[5-(methoxymethyl)furan-2-carbonyl]-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase ID: 454042
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: COCc1ccc(o1)C(=O)N1Cc2c(C1C)nc(nc2c1ccncc1)N
• InChI: InChI=1S/C19H19N5O3/c1-11-16-14(17(23-19(20)22-16)12-5-7-21-8-6-12)9-24(11)18(25)15-4-3-13(27-15)10-26-2/h3-8,11H,9-10H2,1-2H3,(H2,20,22,23)
• InChIKey: UQSATKUDXONPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-(methoxymethyl)furan-2-carbonyl]-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-[5-(methoxymethyl)furan-2-carbonyl]-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• Synonyms: 6-[5-(methoxymethyl)-2-furoyl]-7-methyl-4-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.330158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9827316
• LogD (pH = 7.4): 0.9947959
• Log P: 0.99495226
• Molar Refractivity: 99.8222 cm^3
• Polarizability: 38.20071 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -2.26
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 4