N-cyclopropyl-1-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide

• ChemBase ID: 786623
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc2n(c1=O)c(C)c(s2)C)NC1CC1
• InChI: InChI=1S/C17H21N5O3S/c1-9-10(2)26-17-19-7-12(16(25)22(9)17)15(24)21-6-5-18-8-13(21)14(23)20-11-3-4-11/h7,11,13,18H,3-6,8H2,1-2H3,(H,20,23)
• InChIKey: AFNCPAIZVZZAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894651
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9398291
• LogD (pH = 7.4): -0.53432685
• Log P: -0.367974
• Molar Refractivity: 99.5654 cm^3
• Polarizability: 37.681637 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.96
• LOG S: -1.57
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 3