{1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol

• ChemBase ID: 619491
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(nc(N2CC(CO)(CCC2)CCC)cc(n1)N)N1CCOCC1
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H29N5O2/c1-2-4-17(13-23)5-3-6-22(12-17)15-11-14(18)19-16(20-15)21-7-9-24-10-8-21/h11,23H,2-10,12-13H2,1H3,(H2,18,19,20)
• InChIKey: VKXWCRIICDRBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol
• IUPAC Traditional name: {1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol
• Synonyms: {1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-3-propyl-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070532
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0954616
• LogD (pH = 7.4): 2.202648
• Log P: 2.287804
• Molar Refractivity: 97.9158 cm^3
• Polarizability: 35.76508 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.75
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5