5-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 777104
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4/c1-12(2)18-21-9-15(19(25)23-18)20(26)24-7-3-4-14(10-24)22-13-5-6-16-17(8-13)28-11-27-16/h5-6,8-9,12,14,22H,3-4,7,10-11H2,1-2H3,(H,21,23,25)
• InChIKey: VNFYGIRJHKZHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylamino)piperidine-1-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]carbonyl}-2-isopropyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952313
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2405472
• LogD (pH = 7.4): 1.3136021
• Log P: 1.3253878
• Molar Refractivity: 103.5019 cm^3
• Polarizability: 39.364437 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.94
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4