3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide

• ChemBase ID: 859925
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O4/c1-25-13-2-3-14-11(9-13)8-12(19-14)10-18-15(22)4-6-21-7-5-16(23)20-17(21)24/h2-3,5,7-9,19H,4,6,10H2,1H3,(H,18,22)(H,20,23,24)
• InChIKey: LBCORPGQVMLNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76203
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08565603
• LogD (pH = 7.4): 0.08381821
• Log P: 0.08567953
• Molar Refractivity: 90.4087 cm^3
• Polarizability: 35.450085 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.52
• LOG S: -2.56
• Polar Surface Area: 108.98 Å^2
• Rotatable Bonds: 6