5-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 424737
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-13-17(20(27)23-14(2)22-13)11-18(26)24-8-5-16(6-9-24)19-21-7-10-25(19)12-15-3-4-15/h7,10,15-16H,3-6,8-9,11-12H2,1-2H3,(H,22,23,27)
• InChIKey: MPDGPCBYPWEXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54861397
• LogD (pH = 7.4): 0.09549579
• Log P: 0.13182588
• Molar Refractivity: 103.4383 cm^3
• Polarizability: 39.103626 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5