2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 329827
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H22N6O2/c1-11-9-15(24)20-13(19-11)4-6-17-16-18-7-5-14(21-16)22-8-2-3-12(23)10-22/h5,7,9,12,23H,2-4,6,8,10H2,1H3,(H,17,18,21)(H,19,20,24)
• InChIKey: CSLGYQDHGDFRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.250071
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.92851555
• LogD (pH = 7.4): 0.13807927
• Log P: 0.31059402
• Molar Refractivity: 94.4168 cm^3
• Polarizability: 33.814217 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.31
• LOG S: -3.19
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5