(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 315786
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: N1(c2nc(ncc2C)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(C)ncc1C
• InChI: InChI=1S/C13H22N4/c1-4-5-11-7-17(8-12(11)14)13-9(2)6-15-10(3)16-13/h6,11-12H,4-5,7-8,14H2,1-3H3/t11-,12-/m0/s1
• InChIKey: KHLJKIXIHOOBOI-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(2,5-dimethyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4885886
• LogD (pH = 7.4): -0.05352126
• Log P: 2.366561
• Molar Refractivity: 71.2648 cm^3
• Polarizability: 26.892445 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -1.16
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3