N-[2-(4-methoxybenzenesulfonamido)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 458506
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCNS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C16H22N4O5S/c1-10-14(11(2)20-16(22)19-10)15(21)17-8-9-18-26(23,24)13-6-4-12(25-3)5-7-13/h4-7,10,18H,8-9H2,1-3H3,(H,17,21)(H2,19,20,22)
• InChIKey: ODPLAGNSRHNMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxybenzenesulfonamido)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxybenzenesulfonamido)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-(2-{[(4-methoxyphenyl)sulfonyl]amino}ethyl)-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.445943
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.97291315
• LogD (pH = 7.4): -0.97325426
• Log P: -0.97290826
• Molar Refractivity: 96.3779 cm^3
• Polarizability: 37.39171 Å^3
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.26
• LOG S: -3.06
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 6