N'-cycloheptyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]butanediamide

• ChemBase ID: 652637
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-13-15(2)23(19(26)21-14)12-11-20-17(24)9-10-18(25)22-16-7-5-3-4-6-8-16/h13,16H,3-12H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: VRVMDSGDFQYFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]succinamide
• Synonyms: N-cycloheptyl-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54271525
• LogD (pH = 7.4): 0.5427156
• Log P: 0.5427156
• Molar Refractivity: 100.8921 cm^3
• Polarizability: 38.40458 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.23
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7