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

• ChemBase ID: 711893
• Molecular Formular: C17H25N7
• Molecular Mass: 327.4273
• Monoisotopic Mass: 327.21714384
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)NC(C)C
• Canonical SMILES: CC(Nc1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H25N7/c1-10(2)20-13-6-14(23-16(18)22-13)24-8-11-7-19-15(17(3,4)5)21-12(11)9-24/h6-7,10H,8-9H2,1-5H3,(H3,18,20,22,23)
• InChIKey: ACXWAEAOAROEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N4-isopropylpyrimidine-2,4-diamine
• Synonyms: 6-(2-tert-butyl-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): 2.291208
• LogD (pH = 7.4): 3.5000124
• Log P: 3.6175716
• Molar Refractivity: 99.4216 cm^3
• Polarizability: 35.517975 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: 2.9
• LOG S: -4.06
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4