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

• ChemBase ID: 541698
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCn1c(=O)nc(cc1C)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21N5O2/c1-12-10-13(2)22(18(25)21-12)9-8-19-17(24)14(3)23-11-20-15-6-4-5-7-16(15)23/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,24)
• InChIKey: TUNUTOISQMYASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]propanamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]propanamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.292482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5457581
• LogD (pH = 7.4): 0.8054487
• Log P: 0.81055355
• Molar Refractivity: 95.4647 cm^3
• Polarizability: 37.07208 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.77
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 5