2-methyl-6-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase ID: 837053
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-13-21-16(12-19(25)22-13)14-7-9-24(10-8-14)20(26)18-11-15-5-3-4-6-17(15)23(18)2/h3-6,11-12,14H,7-10H2,1-2H3,(H,21,22,25)
• InChIKey: ORWWWAPAWMWXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(1-methylindole-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.799668
• LogD (pH = 7.4): 2.7996693
• Log P: 2.79968
• Molar Refractivity: 100.7613 cm^3
• Polarizability: 38.78293 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -2.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2