{1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 496381
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: n1c(cc(nc1N)N1CCCC1)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-2-6-17(13-23)7-5-10-22(12-17)15-11-14(19-16(18)20-15)21-8-3-4-9-21/h2,11,23H,1,3-10,12-13H2,(H2,18,19,20)
• InChIKey: IKLYFXHYJZNXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: {3-allyl-1-[2-amino-6-(1-pyrrolidinyl)-4-pyrimidinyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05611
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3192096
• LogD (pH = 7.4): 2.4981554
• Log P: 2.6081138
• Molar Refractivity: 96.4264 cm^3
• Polarizability: 34.811832 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.5
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5