5-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 661235
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-13(2)14-5-7-16(8-6-14)22-17-4-3-9-24(12-17)18(25)10-15-11-21-20(27)23-19(15)26/h5-8,11,13,17,22H,3-4,9-10,12H2,1-2H3,(H2,21,23,26,27)
• InChIKey: OQTDWKLYDBZJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673498
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2288722
• LogD (pH = 7.4): 1.2869612
• Log P: 1.2900686
• Molar Refractivity: 103.8932 cm^3
• Polarizability: 39.11803 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.39
• LOG S: -3.94
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 5