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

• ChemBase ID: 691727
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCC(CC1)c1ncnc(c1)O)c(n2C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-20(16-10-15(28-3)4-5-18(16)24(13)2)21(27)25-8-6-14(7-9-25)17-11-19(26)23-12-22-17/h4-5,10-12,14H,6-9H2,1-3H3,(H,22,23,26)
• InChIKey: OXXIPXSVMTYFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.725292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4040177
• LogD (pH = 7.4): 2.4040003
• Log P: 2.4040205
• Molar Refractivity: 107.8723 cm^3
• Polarizability: 41.297787 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: 0.34
• LOG S: -3.57
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3