5-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 444061
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-6-7-16(9-14(13)2)22-17-5-4-8-24(12-17)18(25)10-15-11-21-20(27)23(3)19(15)26/h6-7,9,11,17,22H,4-5,8,10,12H2,1-3H3,(H,21,27)
• InChIKey: RDAWFXFPFSITQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-(2-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-3-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2076257
• LogD (pH = 7.4): 1.2940537
• Log P: 1.2955782
• Molar Refractivity: 104.6815 cm^3
• Polarizability: 39.04396 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -3.98
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4