N-benzyl-5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]pyrimidin-2-amine

• ChemBase ID: 845872
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: c1(ncc(CN2C[C@H]3N[C@@H](CC2)CC3)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C19H25N5/c1-2-4-15(5-3-1)10-20-19-21-11-16(12-22-19)13-24-9-8-17-6-7-18(14-24)23-17/h1-5,11-12,17-18,23H,6-10,13-14H2,(H,20,21,22)/t17-,18+/m1/s1
• InChIKey: OCDWRYFMHKWDNM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]pyrimidin-2-amine
• Synonyms: N-benzyl-5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5937337
• LogD (pH = 7.4): -1.1709754
• Log P: 1.9165325
• Molar Refractivity: 98.5196 cm^3
• Polarizability: 37.450607 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -2.25
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5