N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholine-4-carbonyl)pyridin-4-amine

• ChemBase ID: 772081
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: s1c(nnc1CCCNc1cc(C(=O)N2CCOCC2)ncc1)N
• Canonical SMILES: Nc1nnc(s1)CCCNc1ccnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C15H20N6O2S/c16-15-20-19-13(24-15)2-1-4-17-11-3-5-18-12(10-11)14(22)21-6-8-23-9-7-21/h3,5,10H,1-2,4,6-9H2,(H2,16,20)(H,17,18)
• InChIKey: YGVAGZLRBWJTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholine-4-carbonyl)pyridin-4-amine
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholine-4-carbonyl)pyridin-4-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(4-morpholinylcarbonyl)-4-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0439415
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.42583138
• LogD (pH = 7.4): -0.3536319
• Log P: -0.35262254
• Molar Refractivity: 94.5681 cm^3
• Polarizability: 33.929573 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.77
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6