1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 504363
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cn2c(=O)nccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cn1cccnc1=O
• InChI: InChI=1S/C19H25N5O2/c25-17(14-24-9-2-7-21-19(24)26)22-10-5-16(6-11-22)18-20-8-12-23(18)13-15-3-1-4-15/h2,7-9,12,15-16H,1,3-6,10-11,13-14H2
• InChIKey: JWHOXBQDHRFWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• Synonyms: 1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237286
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26157084
• LogD (pH = 7.4): 0.38826382
• Log P: 0.41878134
• Molar Refractivity: 98.3071 cm^3
• Polarizability: 37.26745 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.53
• LOG S: -2.24
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5