N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3,5-dimethyladamantane-1-carboxamide

• ChemBase ID: 466756
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: C12(C(=O)NCCCc3nc(sc3)N)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C19H29N3OS/c1-17-6-13-7-18(2,10-17)12-19(8-13,11-17)15(23)21-5-3-4-14-9-24-16(20)22-14/h9,13H,3-8,10-12H2,1-2H3,(H2,20,22)(H,21,23)
• InChIKey: WMMWIHHSVXLLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3,5-dimethyladamantane-1-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3,5-dimethyladamantane-1-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3,5-dimethyladamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1800482
• LogD (pH = 7.4): 3.2414935
• Log P: 3.2423398
• Molar Refractivity: 96.9843 cm^3
• Polarizability: 37.72568 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.18
• LOG S: -4.45
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5