N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 780400
• Molecular Formular: C19H17N5S
• Molecular Mass: 347.43678
• Monoisotopic Mass: 347.12046657
• SMILES: n1c(sc2c1cccc2)CCCNc1nc(c2ncccc2)ccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H17N5S/c1-2-8-17-16(7-1)23-18(25-17)9-5-12-21-19-22-13-10-15(24-19)14-6-3-4-11-20-14/h1-4,6-8,10-11,13H,5,9,12H2,(H,21,22,24)
• InChIKey: VNEOQJAQPPIRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.614951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8628387
• LogD (pH = 7.4): 3.8660517
• Log P: 3.8660927
• Molar Refractivity: 99.5621 cm^3
• Polarizability: 40.103123 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -5.04
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6