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

• ChemBase ID: 434179
• Molecular Formular: C13H23N5
• Molecular Mass: 249.35522
• Monoisotopic Mass: 249.19534576
• SMILES: N1(c2nc(ccn2)N)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1nccc(n1)N
• InChI: InChI=1S/C13H23N5/c1-4-5-10-8-18(9-11(10)17(2)3)13-15-7-6-12(14)16-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,14,15,16)/t10-,11-/m1/s1
• InChIKey: ZFSDRDFLTOUQIY-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9875467
• LogD (pH = 7.4): 0.0778469
• Log P: 1.9374042
• Molar Refractivity: 76.3149 cm^3
• Polarizability: 28.183968 Å^3
• Polar Surface Area: 58.28 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: 2.36
• LOG S: -2.03
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4