7-(propan-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 676713
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c12n(c(cc(n1)C(=O)NC1CN(c3ncccn3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H22N8O/c1-12(2)15-9-14(24-18-21-11-22-26(15)18)16(27)23-13-5-3-8-25(10-13)17-19-6-4-7-20-17/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3,(H,23,27)
• InChIKey: JTXDGONSQQSTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-[1-(2-pyrimidinyl)-3-piperidinyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009237
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.888209
• LogD (pH = 7.4): 1.8903532
• Log P: 1.8903807
• Molar Refractivity: 113.6924 cm^3
• Polarizability: 37.278324 Å^3
• Polar Surface Area: 101.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -2.81
• Polar Surface Area: 101.2 Å^2
• Rotatable Bonds: 4