N4-cyclopropyl-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine

• ChemBase ID: 507410
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: n1c(N2Cc3c(nc(nc3)CC)C2)cc(nc1N)NC1CC1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C15H19N7/c1-2-12-17-6-9-7-22(8-11(9)19-12)14-5-13(18-10-3-4-10)20-15(16)21-14/h5-6,10H,2-4,7-8H2,1H3,(H3,16,18,20,21)
• InChIKey: LDUYZFMIQTUXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.03566
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.84417456
• LogD (pH = 7.4): 2.050176
• Log P: 2.166501
• Molar Refractivity: 88.3899 cm^3
• Polarizability: 31.120157 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -2.81
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4