3-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-methyl-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 378814
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc(n1c1cccnc1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H21N5/c1-15-5-6-17(23(15)16-4-2-7-19-10-16)12-21-8-3-9-22-14-20-11-18(22)13-21/h2,4-7,10-11,14H,3,8-9,12-13H2,1H3
• InChIKey: YSBFMBKFLDPFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-methyl-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 3-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-methylpyrrol-1-yl)pyridine
• Synonyms: 8-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7256849
• LogD (pH = 7.4): 1.1950412
• Log P: 1.4161663
• Molar Refractivity: 102.4614 cm^3
• Polarizability: 35.52152 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.99
• LOG S: -1.28
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 3