1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 772650
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(Cc3cnccc3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-15(2)18-11-17(24-20-22-14-23-27(18)20)19(28)26-8-4-7-25(9-10-26)13-16-5-3-6-21-12-16/h3,5-6,11-12,14-15H,4,7-10,13H2,1-2H3
• InChIKey: WNCYKNJMHBRIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 7-isopropyl-5-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.20440893
• LogD (pH = 7.4): 1.2222723
• Log P: 1.397332
• Molar Refractivity: 119.6212 cm^3
• Polarizability: 40.354782 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.43
• LOG S: -1.61
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4