(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol

• ChemBase ID: 731318
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(ncc(CN2C(CO)CCCC2)cn1)N(C)C
• Canonical SMILES: OCC1CCCCN1Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C13H22N4O/c1-16(2)13-14-7-11(8-15-13)9-17-6-4-3-5-12(17)10-18/h7-8,12,18H,3-6,9-10H2,1-2H3
• InChIKey: GVRRANCFYUFVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol
• Synonyms: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3967686
• LogD (pH = 7.4): 0.35739988
• Log P: 0.9979933
• Molar Refractivity: 73.7441 cm^3
• Polarizability: 27.665703 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -1.22
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4