2-amino-6-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 410775
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: N1(C(=O)Cc2nc([nH]c(=O)c2)N)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1nc(N)[nH]c(=O)c1
• InChI: InChI=1S/C13H21N5O2/c1-2-3-8-6-18(7-10(8)14)12(20)5-9-4-11(19)17-13(15)16-9/h4,8,10H,2-3,5-7,14H2,1H3,(H3,15,16,17,19)/t8-,10-/m0/s1
• InChIKey: PSBKMVHSWURYIG-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-{2-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.956934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0558877
• LogD (pH = 7.4): -2.965092
• Log P: -1.733921
• Molar Refractivity: 75.7534 cm^3
• Polarizability: 28.820417 Å^3
• Polar Surface Area: 113.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.14
• LOG S: -2.43
• Polar Surface Area: 118.1 Å^2
• Rotatable Bonds: 4