1-[2-({[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 455694
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c12n(nc(c1)CNc1c(C(=O)N3CCCC3)cccn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N6O2/c1-15(27)25-10-5-11-26-17(14-25)12-16(23-26)13-22-19-18(6-4-7-21-19)20(28)24-8-2-3-9-24/h4,6-7,12H,2-3,5,8-11,13-14H2,1H3,(H,21,22)
• InChIKey: XSMBDXWVPFGCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-({[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.116554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20496671
• LogD (pH = 7.4): 0.38424182
• Log P: 0.38713104
• Molar Refractivity: 119.4028 cm^3
• Polarizability: 39.839764 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.42
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4