N4,N4-diethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine

• ChemBase ID: 488162
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)CC(C)C)CC
• InChI: InChI=1S/C18H27N7/c1-5-24(6-2)16-8-17(23-18(19)22-16)25-10-13-9-20-15(7-12(3)4)21-14(13)11-25/h8-9,12H,5-7,10-11H2,1-4H3,(H2,19,22,23)
• InChIKey: MLLSBYCHZZNXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4-diethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4-diethyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~-diethyl-6-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.015123
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5765285
• LogD (pH = 7.4): 3.7131147
• Log P: 3.804247
• Molar Refractivity: 104.0603 cm^3
• Polarizability: 37.357765 Å^3
• Polar Surface Area: 84.06 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: 2.79
• LOG S: -4.07
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6