(3R,4S)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 651089
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1(N2C[C@@H]([C@H](C2)N)CCC)nc(nc(c1)C(C)C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(C)nc(c1)C(C)C
• InChI: InChI=1S/C15H26N4/c1-5-6-12-8-19(9-13(12)16)15-7-14(10(2)3)17-11(4)18-15/h7,10,12-13H,5-6,8-9,16H2,1-4H3/t12-,13-/m0/s1
• InChIKey: PUZCYFZKGPWILE-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(6-isopropyl-2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(6-isopropyl-2-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0854292
• LogD (pH = 7.4): 0.78200775
• Log P: 3.2531135
• Molar Refractivity: 80.0165 cm^3
• Polarizability: 30.576935 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -2.11
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4