N-(propan-2-yl)-2-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 449272
• Molecular Formular: C18H23N7S
• Molecular Mass: 369.48712
• Monoisotopic Mass: 369.17356477
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(c2nc(NC(C)C)ccn2)CC1
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCC(CC1)n1nnc(c1)c1cscc1)C
• InChI: InChI=1S/C18H23N7S/c1-13(2)20-17-3-7-19-18(21-17)24-8-4-15(5-9-24)25-11-16(22-23-25)14-6-10-26-12-14/h3,6-7,10-13,15H,4-5,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: OEOBCXKUMFNHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-2-{4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N-isopropyl-2-{4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 117.423 cm^3
• Polarizability: 39.879635 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1400342
• LogD (pH = 7.4): 3.2025218
• Log P: 3.3475683

供应商提供(Chembridge)

• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.77