2-methyl-5-(3-methylphenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 350377
• Molecular Formular: C27H27N5O
• Molecular Mass: 437.53618
• Monoisotopic Mass: 437.22156051
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C27H27N5O/c1-19-7-3-8-21(15-19)25-17-28-20(2)30-26(25)23-10-5-13-31(18-23)27(33)22-9-4-11-24(16-22)32-14-6-12-29-32/h3-4,6-9,11-12,14-17,23H,5,10,13,18H2,1-2H3
• InChIKey: XOHYJBITZYIJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-methylphenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 2-methyl-5-(3-methylphenyl)-4-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-3-yl}pyrimidine
• Synonyms: 2-methyl-5-(3-methylphenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5191636
• LogD (pH = 7.4): 4.519344
• Log P: 4.519346
• Molar Refractivity: 130.9913 cm^3
• Polarizability: 51.04438 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.02
• LOG S: -7.52
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4