N,1,3-trimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 320556
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c(=O)n1C)C)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C18H20N4O3/c1-11-12-7-5-6-8-13(12)19-14(11)10-20(2)17(24)15-9-16(23)22(4)18(25)21(15)3/h5-9,19H,10H2,1-4H3
• InChIKey: DJIFTQBZILUHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N,1,3-trimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N,1,3-trimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.756247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1167547
• LogD (pH = 7.4): 1.1167548
• Log P: 1.1167548
• Molar Refractivity: 95.3014 cm^3
• Polarizability: 36.52093 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.98
• Polar Surface Area: 80.1 Å^2
• Rotatable Bonds: 3