N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase ID: 830693
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(CN1CCCC1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)CN1CCCC1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H32N4O2/c1-14-12-15(2)23(18(25)20-14)11-8-17(24)21-16(19(3,4)5)13-22-9-6-7-10-22/h12,16H,6-11,13H2,1-5H3,(H,21,24)
• InChIKey: BVJBZTSTYXCGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2,2-dimethyl-1-(pyrrolidin-1-ylmethyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0672133
• LogD (pH = 7.4): -0.66984487
• Log P: 1.2736601
• Molar Refractivity: 101.1466 cm^3
• Polarizability: 38.69672 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.69
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7