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

• ChemBase ID: 338870
• Molecular Formular: C28H32N4O
• Molecular Mass: 440.57988
• Monoisotopic Mass: 440.25761166
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C28H32N4O/c1-20-7-5-8-23(17-20)26-18-29-21(2)30-27(26)24-9-6-16-32(19-24)28(33)22-10-12-25(13-11-22)31-14-3-4-15-31/h5,7-8,10-13,17-18,24H,3-4,6,9,14-16,19H2,1-2H3
• InChIKey: SRGHLEVWVKGRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.096798
• LogD (pH = 7.4): 5.1024485
• Log P: 5.102521
• Molar Refractivity: 134.5992 cm^3
• Polarizability: 51.73793 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.6
• LOG S: -7.81
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4