4-(propan-2-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 470812
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: n1nccn1CCCNc1nc(ccn1)C(C)C
• Canonical SMILES: CC(c1ccnc(n1)NCCCn1nncc1)C
• InChI: InChI=1S/C12H18N6/c1-10(2)11-4-6-14-12(16-11)13-5-3-8-18-9-7-15-17-18/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,13,14,16)
• InChIKey: QSCGCCPMOWCJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.95355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4682009
• LogD (pH = 7.4): 1.4846427
• Log P: 1.4848567
• Molar Refractivity: 82.8698 cm^3
• Polarizability: 26.104765 Å^3
• Polar Surface Area: 68.52 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: 1.48
• LOG S: -2.7
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6