N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 612187
• Molecular Formular: C15H15N7OS
• Molecular Mass: 341.3909
• Monoisotopic Mass: 341.10587914
• SMILES: s1c(nnc1CCCNC(=O)c1cnc(nc1)c1cnccc1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C15H15N7OS/c16-15-22-21-12(24-15)4-2-6-18-14(23)11-8-19-13(20-9-11)10-3-1-5-17-7-10/h1,3,5,7-9H,2,4,6H2,(H2,16,22)(H,18,23)
• InChIKey: NRBAKPLDDBYGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.03
• LOG S: -3.02
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 102.8505 cm^3
• Polarizability: 33.97529 Å^3
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.065067
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.0373607
• LogD (pH = 7.4): -0.029142365
• Log P: -0.02903548