4-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 722471
• Molecular Formular: C11H19N5O
• Molecular Mass: 237.30146
• Monoisotopic Mass: 237.15896025
• SMILES: n1c(N2C[C@@H]([C@@H](CC2)N)OC)cc(nc1N)C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)c1cc(C)nc(n1)N
• InChI: InChI=1S/C11H19N5O/c1-7-5-10(15-11(13)14-7)16-4-3-8(12)9(6-16)17-2/h5,8-9H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-,9+/m1/s1
• InChIKey: LUEMRUCZBWJTBW-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.01881
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9114313
• LogD (pH = 7.4): -2.7096548
• Log P: -0.1025233
• Molar Refractivity: 67.9324 cm^3
• Polarizability: 25.131676 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: 0.45
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 2