6-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 438749
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H26N4O/c1-13-14(2)22-21-17(5-4-6-18(13)21)12-25-9-7-16(8-10-25)19-11-20(26)24-15(3)23-19/h4-6,11,16,22H,7-10,12H2,1-3H3,(H,23,24,26)
• InChIKey: CUYFENRVLWEOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.701341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7188838
• LogD (pH = 7.4): 2.3429642
• Log P: 4.027932
• Molar Refractivity: 105.8489 cm^3
• Polarizability: 41.02424 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -2.13
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3