4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 432449
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)N1CCCC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(N)nc(c1)N1CCCC1)C
• InChI: InChI=1S/C18H25N7/c1-12(2)7-15-20-9-13-10-25(11-14(13)21-15)17-8-16(22-18(19)23-17)24-5-3-4-6-24/h8-9,12H,3-7,10-11H2,1-2H3,(H2,19,22,23)
• InChIKey: NKXHDEPKAJPHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-pyrrolidin-1-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.01432
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2562776
• LogD (pH = 7.4): 3.389611
• Log P: 3.4797523
• Molar Refractivity: 102.1041 cm^3
• Polarizability: 36.632626 Å^3
• Polar Surface Area: 84.06 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: 1.82
• LOG S: -3.23
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4