5-[3-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)propyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 600076
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: N1(c2c(nc(nc2)NCCCc2sc(nn2)N)CC1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)CCCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C17H19N7S/c18-16-23-22-15(25-16)7-4-9-19-17-20-11-14-13(21-17)8-10-24(14)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H2,18,23)(H,19,20,21)
• InChIKey: VBBSOYHEKOINOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043261
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8770405
• LogD (pH = 7.4): 1.8881533
• Log P: 1.888297
• Molar Refractivity: 101.8757 cm^3
• Polarizability: 36.39181 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -4.47
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 6