6-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 717534
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H20N6O2/c1-13-16(10-22-19(25-13)14-4-2-6-21-9-14)20(28)26-7-3-5-15(11-26)17-8-18(27)24-12-23-17/h2,4,6,8-10,12,15H,3,5,7,11H2,1H3,(H,23,24,27)
• InChIKey: WPVOCBVYRKHDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 6-{1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5034662
• LogD (pH = 7.4): 1.5116534
• Log P: 1.5117795
• Molar Refractivity: 114.6322 cm^3
• Polarizability: 39.423096 Å^3
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.86
• LOG S: -2.52
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 3