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

• ChemBase ID: 601117
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H28N4O3/c1-14(2)16-6-8-17(9-7-16)22-18-5-4-10-24(12-18)19(26)13-25-11-15(3)20(27)23-21(25)28/h6-9,11,14,18,22H,4-5,10,12-13H2,1-3H3,(H,23,27,28)
• InChIKey: KOTGQCHWVVMBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8096702
• LogD (pH = 7.4): 1.8655508
• Log P: 1.8674011
• Molar Refractivity: 108.6081 cm^3
• Polarizability: 40.955097 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: 2.23
• LOG S: -3.91
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5