1-(2-amino-5-ethylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 547497
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(N2CCC(CC2)(c2cnccc2)O)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)(O)c1cccnc1)N
• InChI: InChI=1S/C16H21N5O/c1-2-12-10-19-15(17)20-14(12)21-8-5-16(22,6-9-21)13-4-3-7-18-11-13/h3-4,7,10-11,22H,2,5-6,8-9H2,1H3,(H2,17,19,20)
• InChIKey: UNBMGYGIYJDLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785617
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.034070488
• LogD (pH = 7.4): 1.1546104
• Log P: 1.3087159
• Molar Refractivity: 87.8226 cm^3
• Polarizability: 32.211605 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.58
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3