1-{2-amino-6-[(propan-2-yl)amino]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 561468
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)cc(nc1N)NC(C)C
• Canonical SMILES: CC(Nc1cc(nc(n1)N)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)21-15-10-16(23-17(19)22-15)24-8-6-18(25,7-9-24)14-5-4-13(3)11-20-14/h4-5,10-12,25H,6-9H2,1-3H3,(H3,19,21,22,23)
• InChIKey: XWKIQUMUSKOXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-6-[(propan-2-yl)amino]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[2-amino-6-(isopropylamino)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[2-amino-6-(isopropylamino)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397625
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.5842229
• LogD (pH = 7.4): 1.9454974
• Log P: 2.0906162
• Molar Refractivity: 102.5243 cm^3
• Polarizability: 37.033325 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.86
• LOG S: -4.14
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4