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

• ChemBase ID: 397428
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(=O)[nH]cnc2)CC1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19N5O2/c1-11-3-2-4-14-15(11)22-16(21-14)12-5-7-23(8-6-12)18(25)13-9-19-10-20-17(13)24/h2-4,9-10,12H,5-8H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: BARGDVKTMUUDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5067785
• LogD (pH = 7.4): 0.84837216
• Log P: 0.8623164
• Molar Refractivity: 92.7377 cm^3
• Polarizability: 36.26752 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: -0.02
• LOG S: -2.95
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 2