1,3-dimethyl-2,6-dioxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 602125
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1c2c(CCC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NC2CCCc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C17H19N3O3/c1-19-14(10-15(21)20(2)17(19)23)16(22)18-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,18,22)
• InChIKey: ZEGCIUOHBPWZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,6-dioxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-2,6-dioxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-2,6-dioxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3496869
• LogD (pH = 7.4): 1.3496871
• Log P: 1.3496871
• Molar Refractivity: 86.5813 cm^3
• Polarizability: 32.45521 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.24
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2