N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase ID: 662367
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CCC(n1nccc1NC(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H19N5O3/c1-3-10(2)19-11(4-7-15-19)16-12(20)5-8-18-9-6-13(21)17-14(18)22/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,16,20)(H,17,21,22)
• InChIKey: SHCTXTYSZAXHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(sec-butyl)pyrazol-3-yl]propanamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3306409
• LogD (pH = 7.4): 0.32887685
• Log P: 0.33073944
• Molar Refractivity: 91.7754 cm^3
• Polarizability: 30.049948 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -2.86
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 6