1-(3-oxo-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 713389
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O3/c1-12(2)14-11-15(21-20-14)13-3-7-22(8-4-13)17(25)6-10-23-9-5-16(24)19-18(23)26/h5,9,11-13H,3-4,6-8,10H2,1-2H3,(H,20,21)(H,19,24,26)
• InChIKey: JVCATUCCPAAIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5152865
• LogD (pH = 7.4): 0.51423216
• Log P: 0.5161035
• Molar Refractivity: 97.486 cm^3
• Polarizability: 36.662933 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.33
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 5