N-(furan-2-ylmethyl)-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-2-carboxamide

• ChemBase ID: 686504
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n12c(nnc1CCN(c1cc(C(=O)NCc3occc3)ncc1)CC2)C(C)C
• Canonical SMILES: O=C(c1nccc(c1)N1CCn2c(CC1)nnc2C(C)C)NCc1ccco1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)19-24-23-18-6-8-25(9-10-26(18)19)15-5-7-21-17(12-15)20(27)22-13-16-4-3-11-28-16/h3-5,7,11-12,14H,6,8-10,13H2,1-2H3,(H,22,27)
• InChIKey: KIGOVHBSWNYITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyridine-2-carboxamide
• Synonyms: N-(2-furylmethyl)-4-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4198965
• LogD (pH = 7.4): 1.4821153
• Log P: 1.4829723
• Molar Refractivity: 107.3161 cm^3
• Polarizability: 39.193348 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.78
• LOG S: -2.62
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5