1-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)cyclopentan-1-ol

• ChemBase ID: 759503
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCC1(O)CCCC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCC1(O)CCCC1)C
• InChI: InChI=1S/C18H27N5O/c1-3-12-23-13-15(14(2)22-23)16-6-10-19-17(21-16)20-11-9-18(24)7-4-5-8-18/h6,10,13,24H,3-5,7-9,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: OSUVXDATJDKCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)cyclopentan-1-ol
• IUPAC Traditional name: 1-(2-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)cyclopentan-1-ol
• Synonyms: 1-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3188028
• LogD (pH = 7.4): 2.321233
• Log P: 2.3212643
• Molar Refractivity: 107.8543 cm^3
• Polarizability: 37.431526 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.17
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 10