(1-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

• ChemBase ID: 848863
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: c1(c(c(ncn1)C)C)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(c1ncnc(c1C)C)C
• InChI: InChI=1S/C14H23N3O/c1-11-12(2)15-10-16-13(11)17(3)8-14(9-18)6-4-5-7-14/h10,18H,4-9H2,1-3H3
• InChIKey: NFMOFLQFDHFIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• IUPAC Traditional name: (1-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• Synonyms: (1-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6744647
• LogD (pH = 7.4): 2.1524405
• Log P: 2.1639726
• Molar Refractivity: 74.4139 cm^3
• Polarizability: 27.824572 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.13
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4