N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 420169
• Molecular Formular: C20H26N8O
• Molecular Mass: 394.47344
• Monoisotopic Mass: 394.22295749
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(N3CCN(CC3)C)nccc1)C(C)C)ncn2
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C20H26N8O/c1-14(2)17-11-16(25-20-23-13-24-28(17)20)19(29)22-12-15-5-4-6-21-18(15)27-9-7-26(3)8-10-27/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,22,29)
• InChIKey: VGJIZFYTAAEGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.848475
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.17925724
• LogD (pH = 7.4): 1.5070453
• Log P: 1.8161975
• Molar Refractivity: 124.6012 cm^3
• Polarizability: 41.503593 Å^3
• Polar Surface Area: 91.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -2.47
• Polar Surface Area: 91.55 Å^2
• Rotatable Bonds: 5