N-(2-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)pyridine-2-carboxamide

• ChemBase ID: 465928
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)C)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCn2c(CC1)nnc2C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H28N6O2/c1-15(2)20(24-22(29)18-6-4-5-10-23-18)21-26-25-19-9-11-27(12-13-28(19)21)14-17-8-7-16(3)30-17/h4-8,10,15,20H,9,11-14H2,1-3H3,(H,24,29)
• InChIKey: BEGCTBANFRNARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)pyridine-2-carboxamide
• Synonyms: N-(2-methyl-1-{7-[(5-methyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.030645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56583005
• LogD (pH = 7.4): 1.1570435
• Log P: 1.6787256
• Molar Refractivity: 115.7543 cm^3
• Polarizability: 43.247204 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.79
• LOG S: -4.12
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5