2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 579775
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: C1(=O)N(c2c(C(=O)NC(Cn3nccc3)C)cccc2)CCC(=O)N1
• Canonical SMILES: CC(NC(=O)c1ccccc1N1CCC(=O)NC1=O)Cn1cccn1
• InChI: InChI=1S/C17H19N5O3/c1-12(11-21-9-4-8-18-21)19-16(24)13-5-2-3-6-14(13)22-10-7-15(23)20-17(22)25/h2-6,8-9,12H,7,10-11H2,1H3,(H,19,24)(H,20,23,25)
• InChIKey: OYDCAAJBVKPFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(pyrazol-1-yl)propan-2-yl]benzamide
• Synonyms: 2-(2,4-dioxotetrahydro-1(2H)-pyrimidinyl)-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.123814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3887661
• LogD (pH = 7.4): 0.38881636
• Log P: 0.3888991
• Molar Refractivity: 101.8061 cm^3
• Polarizability: 34.190857 Å^3
• Polar Surface Area: 96.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -3.67
• Polar Surface Area: 96.33 Å^2