5-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 418346
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1c(C)nc([nH]c1=O)CC
• InChI: InChI=1S/C18H30N4O2/c1-6-8-13-10-22(11-15(13)21(4)5)17(23)9-14-12(3)19-16(7-2)20-18(14)24/h13,15H,6-11H2,1-5H3,(H,19,20,24)/t13-,15-/m1/s1
• InChIKey: CQYRPOQIFVQWPJ-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-ethyl-6-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-ethyl-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.42768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3308887
• LogD (pH = 7.4): -0.7618058
• Log P: 0.38676074
• Molar Refractivity: 96.2389 cm^3
• Polarizability: 36.8568 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.03
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6