N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 506035
• Molecular Formular: C13H19N5O2S
• Molecular Mass: 309.38726
• Monoisotopic Mass: 309.12594587
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C13H19N5O2S/c1-7-10(8(2)17-13(20)16-7)11(19)15-5-3-4-9-6-21-12(14)18-9/h6-7H,3-5H2,1-2H3,(H2,14,18)(H,15,19)(H2,16,17,20)
• InChIKey: UHGSOKBCRZEWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670099
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.6632082
• LogD (pH = 7.4): -0.601777
• Log P: -0.6009289
• Molar Refractivity: 81.698 cm^3
• Polarizability: 30.327517 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.78
• LOG S: -2.12
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 5