5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 660175
• Molecular Formular: C17H31N5
• Molecular Mass: 305.46154
• Monoisotopic Mass: 305.25794602
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• InChI: InChI=1S/C17H31N5/c1-5-7-15-12-22(13-16(15)21(3)4)11-14-9-19-17(20-10-14)18-8-6-2/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,18,19,20)/t15-,16-/m1/s1
• InChIKey: ZPOAHXNNTFKNHG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2034204
• LogD (pH = 7.4): 0.03466239
• Log P: 2.357334
• Molar Refractivity: 94.8815 cm^3
• Polarizability: 35.949043 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -2.19
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 8