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

• ChemBase ID: 391793
• Molecular Formular: C17H19N5S
• Molecular Mass: 325.43126
• Monoisotopic Mass: 325.13611663
• SMILES: n1c(c(sc1CCCNc1nc(c2ncccc2)ccn1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H19N5S/c1-12-13(2)23-16(21-12)7-5-10-19-17-20-11-8-15(22-17)14-6-3-4-9-18-14/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,19,20,22)
• InChIKey: FBWWVGOMXZMURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.614952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1504788
• LogD (pH = 7.4): 3.1617455
• Log P: 3.1618905
• Molar Refractivity: 93.3476 cm^3
• Polarizability: 36.06606 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: 2.96
• LOG S: -4.81
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6