(2S)-2-amino-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-3-hydroxypropan-1-one

• ChemBase ID: 372902
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: C(=O)(N1CCC(c2nc(ncc2)N)CC1)[C@@H](N)CO
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)c1ccnc(n1)N)N
• InChI: InChI=1S/C12H19N5O2/c13-9(7-18)11(19)17-5-2-8(3-6-17)10-1-4-15-12(14)16-10/h1,4,8-9,18H,2-3,5-7,13H2,(H2,14,15,16)/t9-/m0/s1
• InChIKey: TYEVHZIYLHHWJU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-3-hydroxypropan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-3-hydroxypropan-1-one
• Synonyms: (2S)-2-amino-3-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-3-oxopropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.907233
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.9241836
• LogD (pH = 7.4): -2.2326968
• Log P: -1.6577897
• Molar Refractivity: 71.355 cm^3
• Polarizability: 27.079357 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.89
• LOG S: -1.69
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 3