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

• ChemBase ID: 326604
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: n1c(scc1C)CCCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1csc(n1)CCCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5S/c1-12-11-22-15(20-12)5-3-8-18-16-19-9-6-14(21-16)13-4-2-7-17-10-13/h2,4,6-7,9-11H,3,5,8H2,1H3,(H,18,19,21)
• InChIKey: UENLZZCYHWCWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.759049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1006885
• LogD (pH = 7.4): 2.1297984
• Log P: 2.1301794
• Molar Refractivity: 88.6633 cm^3
• Polarizability: 34.29906 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: 2.55
• LOG S: -4.24
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6