2-methyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 840928
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N5O2/c1-11-5-3-7-15-16(11)23-17(22-15)13-6-4-8-24(10-13)19(26)14-9-20-12(2)21-18(14)25/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: LCIQKIXYVFBCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 2-methyl-5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.010736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72507197
• LogD (pH = 7.4): 1.0508163
• Log P: 1.0669225
• Molar Refractivity: 97.0742 cm^3
• Polarizability: 38.108 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 2