4-tert-butyl-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 691505
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)25-11-8-21-17(25)14-6-9-24(10-7-14)18(26)15-12-16(20(3,4)5)23-19(27)22-15/h8,11-14H,6-7,9-10H2,1-5H3,(H,22,23,27)
• InChIKey: NQZRYEPFQRNZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-tert-butyl-6-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrimidin-2-one
• Synonyms: 4-tert-butyl-6-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.561066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2793278
• LogD (pH = 7.4): 1.893822
• Log P: 1.9485971
• Molar Refractivity: 105.4344 cm^3
• Polarizability: 39.82547 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -3.13
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4