5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 483396
• Molecular Formular: C13H18F3N5O
• Molecular Mass: 317.3101296
• Monoisotopic Mass: 317.14634488
• SMILES: N1(C(=O)c2c(C(F)(F)F)nc(nc2)N)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C13H18F3N5O/c1-2-3-7-5-21(6-9(7)17)11(22)8-4-19-12(18)20-10(8)13(14,15)16/h4,7,9H,2-3,5-6,17H2,1H3,(H2,18,19,20)/t7-,9-/m0/s1
• InChIKey: RVBCDRIINANSLO-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]carbonyl}-4-(trifluoromethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.51184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9989992
• LogD (pH = 7.4): -1.0009491
• Log P: 0.9809657
• Molar Refractivity: 75.977 cm^3
• Polarizability: 27.469227 Å^3
• Polar Surface Area: 98.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.1
• Polar Surface Area: 98.13 Å^2