1-(2-{[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-4-ol

• ChemBase ID: 458441
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: n1c(cc(nc1C)C1CNCCC1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C17H29N5O/c1-13-20-16(14-3-2-6-18-12-14)11-17(21-13)19-7-10-22-8-4-15(23)5-9-22/h11,14-15,18,23H,2-10,12H2,1H3,(H,19,20,21)
• InChIKey: YFUUKEVPJVXBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-4-ol
• Synonyms: 1-{2-[(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179288
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.425804
• LogD (pH = 7.4): -2.5493412
• Log P: 0.44282573
• Molar Refractivity: 94.4665 cm^3
• Polarizability: 35.67338 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.42
• LOG S: -0.88
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5