4-(pyridin-2-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine

• ChemBase ID: 502557
• Molecular Formular: C19H16N6S
• Molecular Mass: 360.43554
• Monoisotopic Mass: 360.11571554
• SMILES: c1(nc(cs1)CCNc1nc(c2ncccc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6S/c1-2-9-21-16(5-1)17-7-11-23-19(25-17)22-10-6-15-13-26-18(24-15)14-4-3-8-20-12-14/h1-5,7-9,11-13H,6,10H2,(H,22,23,25)
• InChIKey: CRRDHBCPCCMTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366755
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8969176
• LogD (pH = 7.4): 2.9112165
• Log P: 2.9114015
• Molar Refractivity: 112.0403 cm^3
• Polarizability: 40.09548 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.2
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 6