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

• ChemBase ID: 374901
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: N1(c2cc(ncn2)NC(C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(Nc1ncnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)21-14-6-15(20-10-19-14)23-8-12-7-18-16(17(3,4)5)22-13(12)9-23/h6-7,10-11H,8-9H2,1-5H3,(H,19,20,21)
• InChIKey: BMCFVHSKHNBQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-isopropylpyrimidin-4-amine
• Synonyms: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-isopropylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.364595
• LogD (pH = 7.4): 3.6037152
• Log P: 3.7311258
• Molar Refractivity: 94.7752 cm^3
• Polarizability: 34.37376 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.85
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 4