N-[3-(1H-indol-1-yl)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 628693
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12n(c(cc(n1)C(=O)NCCCn1ccc3c1cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H22N6O/c1-14(2)18-12-16(24-20-22-13-23-26(18)20)19(27)21-9-5-10-25-11-8-15-6-3-4-7-17(15)25/h3-4,6-8,11-14H,5,9-10H2,1-2H3,(H,21,27)
• InChIKey: QBYMRLLIVAMTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.927112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.943894
• LogD (pH = 7.4): 2.9438944
• Log P: 2.9438944
• Molar Refractivity: 116.2909 cm^3
• Polarizability: 40.122707 Å^3
• Polar Surface Area: 77.11 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: 2.46
• LOG S: -5.05
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6