N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 375181
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: c1(N2C[C@H]([C@@H](C2)CCC)NC(=O)C)nc(ccn1)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1nccc(n1)N
• InChI: InChI=1S/C13H21N5O/c1-3-4-10-7-18(8-11(10)16-9(2)19)13-15-6-5-12(14)17-13/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,16,19)(H2,14,15,17)/t10-,11-/m1/s1
• InChIKey: GMNMRQXQMFKTSG-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(4-amino-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31668028
• LogD (pH = 7.4): 0.7586438
• Log P: 0.94062245
• Molar Refractivity: 75.6894 cm^3
• Polarizability: 27.884537 Å^3
• Polar Surface Area: 84.14 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: 1.54
• LOG S: -2.44
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4