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

• ChemBase ID: 717315
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H23N5O2/c1-12-4-2-6-16-17(12)24-19(23-16)14-5-3-9-26(11-14)21(28)15-10-22-18(13-7-8-13)25-20(15)27/h2,4,6,10,13-14H,3,5,7-9,11H2,1H3,(H,23,24)(H,22,25,27)
• InChIKey: QVMWLVNFIUJWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5048501
• LogD (pH = 7.4): 1.8291675
• Log P: 1.8467188
• Molar Refractivity: 104.4734 cm^3
• Polarizability: 41.062447 Å^3
• Polar Surface Area: 90.45 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: 1.0
• LOG S: -2.81
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3