6-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 338677
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cc3c(n(cc3)CC)cc2)CCC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H26N4O/c1-3-25-10-8-17-11-16(6-7-20(17)25)13-24-9-4-5-18(14-24)19-12-21(26)23-15(2)22-19/h6-8,10-12,18H,3-5,9,13-14H2,1-2H3,(H,22,23,26)
• InChIKey: BYLWTFVZYYAITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(1-ethylindol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(1-ethyl-1H-indol-5-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0539086
• LogD (pH = 7.4): 2.8054657
• Log P: 4.102911
• Molar Refractivity: 105.1493 cm^3
• Polarizability: 41.101234 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.5
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4