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

• ChemBase ID: 452984
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1CN(c2nc3c(s2)cccc3)CCC1)C
• Canonical SMILES: O=C(c1cc(=O)n(c(=O)n1C)C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5O3S/c1-22-14(10-16(25)23(2)19(22)27)17(26)20-12-6-5-9-24(11-12)18-21-13-7-3-4-8-15(13)28-18/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,20,26)
• InChIKey: UXODVEPTBGCEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.85422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8357676
• LogD (pH = 7.4): 1.8362205
• Log P: 1.8362263
• Molar Refractivity: 106.0597 cm^3
• Polarizability: 40.81286 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -5.54
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 3