N'-(2,4-dimethylphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanediamide

• ChemBase ID: 567240
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H28N4O2/c1-14-8-9-18(15(2)12-14)26-22(28)13-21(27)23-11-10-20-24-16(3)17-6-4-5-7-19(17)25-20/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,23,27)(H,26,28)
• InChIKey: CCCWFYCHWKIAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethylphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2,4-dimethylphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanediamide
• Synonyms: N-(2,4-dimethylphenyl)-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5352805
• LogD (pH = 7.4): 3.535618
• Log P: 3.535623
• Molar Refractivity: 111.2033 cm^3
• Polarizability: 41.5213 Å^3
• Polar Surface Area: 83.98 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: 2.27
• LOG S: -3.91
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6