3-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase ID: 515150
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n1c(N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)cc(nc1N)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H25N5O2/c1-10-8-13(18-15(16)17-10)20-7-6-12(19(2)3)11(9-20)4-5-14(21)22/h8,11-12H,4-7,9H2,1-3H3,(H,21,22)(H2,16,17,18)/t11-,12+/m1/s1
• InChIKey: QPCQYALGAPGETH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7725563
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.767779
• LogD (pH = 7.4): -2.6139934
• Log P: -1.9831454
• Molar Refractivity: 87.4372 cm^3
• Polarizability: 32.329178 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -4.07
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5