2-ethyl-5-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 778027
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cc1c(C)nc([nH]c1=O)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-14-15-7-6-8-21(15)9-10-22(14)17(23)11-13-12(3)19-16(5-2)20-18(13)24/h6-8,14H,4-5,9-11H2,1-3H3,(H,19,20,24)
• InChIKey: HTOHHLVYKQZRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethyl-5-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-ethyl-5-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2693126
• LogD (pH = 7.4): 1.2632031
• Log P: 1.2694184
• Molar Refractivity: 93.1542 cm^3
• Polarizability: 35.26602 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -4.19
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4