N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 435102
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCN1c2c(CC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCCCN2CCc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C18H22N4O3/c1-20-15(12-16(23)21(2)18(20)25)17(24)19-9-5-10-22-11-8-13-6-3-4-7-14(13)22/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,24)
• InChIKey: VDUGDCRLHFEJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5883413
• LogD (pH = 7.4): 0.6452579
• Log P: 0.64603406
• Molar Refractivity: 96.4795 cm^3
• Polarizability: 35.446598 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.98
• Polar Surface Area: 76.34 Å^2
• Rotatable Bonds: 5