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

• ChemBase ID: 454745
• Molecular Formular: C17H25N7
• Molecular Mass: 327.4273
• Monoisotopic Mass: 327.21714384
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)NC(C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(NC(C)C)nc(n1)N)C
• InChI: InChI=1S/C17H25N7/c1-10(2)5-14-19-7-12-8-24(9-13(12)21-14)16-6-15(20-11(3)4)22-17(18)23-16/h6-7,10-11H,5,8-9H2,1-4H3,(H3,18,20,22,23)
• InChIKey: NHGWAUMTOYHBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.036457
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8927711
• LogD (pH = 7.4): 3.1016061
• Log P: 3.2191658
• Molar Refractivity: 99.4957 cm^3
• Polarizability: 35.51864 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.22
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 5