1-(3-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 745620
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-14-5-6-16(12-15(14)2)21-17-4-3-9-24(13-17)19(26)8-11-23-10-7-18(25)22-20(23)27/h5-7,10,12,17,21H,3-4,8-9,11,13H2,1-2H3,(H,22,25,27)
• InChIKey: ZBKXSSKYGKKWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-(3-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-3-oxopropyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4004774
• LogD (pH = 7.4): 1.4875748
• Log P: 1.4906969
• Molar Refractivity: 104.842 cm^3
• Polarizability: 39.04396 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.94
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5