N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 562343
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H25N5O2/c1-11-10-12(2)22(17(24)19-11)9-8-18-16(23)7-6-15-13(3)20-21(5)14(15)4/h10H,6-9H2,1-5H3,(H,18,23)
• InChIKey: NNUBOBFWTYBUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09246005
• LogD (pH = 7.4): 0.09494844
• Log P: 0.09498026
• Molar Refractivity: 105.6322 cm^3
• Polarizability: 34.875095 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -2.6
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6