(2R)-2-[(4-cyclopentylpyrimidin-2-yl)amino]propanamide

• ChemBase ID: 788001
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(nc(C2CCCC2)ccn1)N[C@@H](C(=O)N)C
• Canonical SMILES: C[C@H](C(=O)N)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C12H18N4O/c1-8(11(13)17)15-12-14-7-6-10(16-12)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H2,13,17)(H,14,15,16)/t8-/m1/s1
• InChIKey: PNEASUISIFCFAF-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(4-cyclopentylpyrimidin-2-yl)amino]propanamide
• IUPAC Traditional name: (2R)-2-[(4-cyclopentylpyrimidin-2-yl)amino]propanamide
• Synonyms: N~2~-(4-cyclopentylpyrimidin-2-yl)-D-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2305542
• LogD (pH = 7.4): 1.241265
• Log P: 1.2414082
• Molar Refractivity: 66.4555 cm^3
• Polarizability: 24.823885 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -1.94
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4