[1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 861743
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: n1c(N2CC(CC=C(C)C)(CO)CCC2)ccnc1N
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(n1)N)CC=C(C)C
• InChI: InChI=1S/C15H24N4O/c1-12(2)4-7-15(11-20)6-3-9-19(10-15)13-5-8-17-14(16)18-13/h4-5,8,20H,3,6-7,9-11H2,1-2H3,(H2,16,17,18)
• InChIKey: AFKHRZOJQFKAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: [1-(2-amino-4-pyrimidinyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8145106
• LogD (pH = 7.4): 1.8832506
• Log P: 2.1298113
• Molar Refractivity: 84.0988 cm^3
• Polarizability: 30.719065 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.18
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4