1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase ID: 318939
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(ncc(CN2CC(CC2)(CN(C)C)O)cn1)NCc1ccccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cnc(nc1)NCc1ccccc1)C
• InChI: InChI=1S/C19H27N5O/c1-23(2)14-19(25)8-9-24(15-19)13-17-11-21-18(22-12-17)20-10-16-6-4-3-5-7-16/h3-7,11-12,25H,8-10,13-15H2,1-2H3,(H,20,21,22)
• InChIKey: FHSFMXZNHSPARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• Synonyms: 1-{[2-(benzylamino)-5-pyrimidinyl]methyl}-3-[(dimethylamino)methyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909623
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1353464
• LogD (pH = 7.4): -0.969586
• Log P: 1.0676826
• Molar Refractivity: 102.785 cm^3
• Polarizability: 38.787575 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -1.39
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7