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

• ChemBase ID: 432865
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)c2cc(O)nc(n2)C)nc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-3-25-18-7-5-4-6-16(18)23-19(25)13-24-10-8-15(9-11-24)17-12-20(26)22-14(2)21-17/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,21,22,26)
• InChIKey: MFBKECJXMPOSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.427239
• LogD (pH = 7.4): 3.0255241
• Log P: 3.3306425
• Molar Refractivity: 102.4543 cm^3
• Polarizability: 40.198677 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -2.28
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4