N-(cyclopropylmethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(propan-2-yl)benzamide

• ChemBase ID: 578389
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(=O)N(c2c(C(=O)N(CC3CC3)C(C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N(C(C)C)CC1CC1
• InChI: InChI=1S/C18H23N3O3/c1-12(2)21(11-13-7-8-13)17(23)14-5-3-4-6-15(14)20-10-9-16(22)19-18(20)24/h3-6,12-13H,7-11H2,1-2H3,(H,19,22,24)
• InChIKey: PSGHSCZVKRPEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)-N-isopropylbenzamide
• Synonyms: N-(cyclopropylmethyl)-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5203782
• LogD (pH = 7.4): 1.5202984
• Log P: 1.5203794
• Molar Refractivity: 90.401 cm^3
• Polarizability: 34.389885 Å^3
• Polar Surface Area: 69.72 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: -0.53
• LOG S: -2.46
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5