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

• ChemBase ID: 544882
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-15-18-11(2)14(17(24)19-15)6-16(23)21-8-12(7-20(3)4)13(9-21)10-22/h12-13,22H,5-10H2,1-4H3,(H,18,19,24)/t12-,13-/m1/s1
• InChIKey: XERSYZARRSSMFE-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.899159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.677635
• LogD (pH = 7.4): -3.1889834
• Log P: -1.9793489
• Molar Refractivity: 93.9056 cm^3
• Polarizability: 35.657097 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -2.44
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6