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

• ChemBase ID: 328696
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C20H22N4O3/c1-12-15-9-14(27-2)3-4-16(15)23-19(12)20(26)24-7-5-13(6-8-24)17-10-18(25)22-11-21-17/h3-4,9-11,13,23H,5-8H2,1-2H3,(H,21,22,25)
• InChIKey: BAJSUPPNXOVKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4142027
• LogD (pH = 7.4): 2.4141853
• Log P: 2.4142058
• Molar Refractivity: 102.7446 cm^3
• Polarizability: 39.539455 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -2.81
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3