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

• ChemBase ID: 577357
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: N1(C[C@@H]([C@@H](CC1)N)OC)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@H]([C@H](C1)OC)N
• InChI: InChI=1S/C14H25N5O/c1-3-5-16-14-17-7-11(8-18-14)9-19-6-4-12(15)13(10-19)20-2/h7-8,12-13H,3-6,9-10,15H2,1-2H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: QFYILHWSKIBNHL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8125935
• LogD (pH = 7.4): -2.0906935
• Log P: 0.18603633
• Molar Refractivity: 81.9075 cm^3
• Polarizability: 31.106508 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -0.25
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6