2-methyl-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol

• ChemBase ID: 855033
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(cc(ncn1)C1CCN(C(=O)c2cc(c(cc2)C)O)CC1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-4-5-17(12-19(15)26)21(27)25-10-6-16(7-11-25)18-13-20(23-14-22-18)24-8-2-3-9-24/h4-5,12-14,16,26H,2-3,6-11H2,1H3
• InChIKey: HJJBNSKPCLLPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 2-methyl-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• Synonyms: 2-methyl-5-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.197879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0098736
• LogD (pH = 7.4): 3.0593674
• Log P: 3.066955
• Molar Refractivity: 107.287 cm^3
• Polarizability: 39.587856 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.61
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3