N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 528741
• Molecular Formular: C13H20N4O6S
• Molecular Mass: 360.3861
• Monoisotopic Mass: 360.11035538
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1CN(S(=O)(=O)C)CCO1)C
• Canonical SMILES: O=c1cc(C(=O)NCC2OCCN(C2)S(=O)(=O)C)n(c(=O)n1C)C
• InChI: InChI=1S/C13H20N4O6S/c1-15-10(6-11(18)16(2)13(15)20)12(19)14-7-9-8-17(4-5-23-9)24(3,21)22/h6,9H,4-5,7-8H2,1-3H3,(H,14,19)
• InChIKey: BDZQAZSDSFREPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7817347
• LogD (pH = 7.4): -2.7817347
• Log P: -2.7817347
• Molar Refractivity: 84.4229 cm^3
• Polarizability: 32.88397 Å^3
• Polar Surface Area: 116.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.52
• LOG S: -1.84
• Polar Surface Area: 119.71 Å^2
• Rotatable Bonds: 3