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

• ChemBase ID: 856829
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c12n(c(cc(n1)C(=O)N(C1CC1)Cc1cc3c([nH]cc3)cc1)C(C)C)ncn2
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C21H22N6O/c1-13(2)19-10-18(25-21-23-12-24-27(19)21)20(28)26(16-4-5-16)11-14-3-6-17-15(9-14)7-8-22-17/h3,6-10,12-13,16,22H,4-5,11H2,1-2H3
• InChIKey: AZUIJUHIYAEHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.272251
• LogD (pH = 7.4): 3.2722516
• Log P: 3.2722516
• Molar Refractivity: 119.1603 cm^3
• Polarizability: 41.231407 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -4.19
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5