[1-(3-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propyl)piperidin-3-yl]methanol

• ChemBase ID: 658158
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n12c(nc(cc1NCCCN1CC(CO)CCC1)C(C)C)ccn2
• Canonical SMILES: OCC1CCCN(C1)CCCNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C18H29N5O/c1-14(2)16-11-18(23-17(21-16)6-8-20-23)19-7-4-10-22-9-3-5-15(12-22)13-24/h6,8,11,14-15,19,24H,3-5,7,9-10,12-13H2,1-2H3
• InChIKey: HXHQTVHSLDLLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}propyl)piperidin-3-yl]methanol
• IUPAC Traditional name: {1-[3-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-3-yl}methanol
• Synonyms: (1-{3-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7936767
• LogD (pH = 7.4): -0.29448366
• Log P: 1.4887553
• Molar Refractivity: 108.3416 cm^3
• Polarizability: 36.958076 Å^3
• Polar Surface Area: 65.69 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: 2.23
• LOG S: -2.51
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 7