3-({1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 777960
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-12-9-23(19(27)21-18(12)26)11-16(24)22-6-5-14(10-22)7-13-3-2-4-15(8-13)17(20)25/h2-4,8-9,14H,5-7,10-11H2,1H3,(H2,20,25)(H,21,26,27)
• InChIKey: PTQSZUREQMKHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08209744
• LogD (pH = 7.4): 0.08103801
• Log P: 0.082111605
• Molar Refractivity: 98.7103 cm^3
• Polarizability: 37.250656 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.39
• Polar Surface Area: 118.26 Å^2
• Rotatable Bonds: 5