6-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 836656
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C20H22N4O3/c1-23-17-6-5-15(27-2)8-14(17)9-18(23)20(26)24-7-3-4-13(11-24)16-10-19(25)22-12-21-16/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H,21,22,25)
• InChIKey: UCPBOJIVNJQMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(5-methoxy-1-methylindole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 6-{1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.280365
• LogD (pH = 7.4): 2.2803473
• Log P: 2.2803679
• Molar Refractivity: 102.4461 cm^3
• Polarizability: 39.535816 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.77
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3