6-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 747092
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-20-16(11-17(24)21-13)14-5-8-22(9-6-14)18(25)15-7-10-23(12-15)19(2,3)4/h7,10-12,14H,5-6,8-9H2,1-4H3,(H,20,21,24)
• InChIKey: PFBWTOZQIZIZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7439625
• LogD (pH = 7.4): 2.7439637
• Log P: 2.7439744
• Molar Refractivity: 98.3617 cm^3
• Polarizability: 36.81888 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.13
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3