2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-4-amine

• ChemBase ID: 372550
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(N)ccn1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H22N6O2/c19-13-4-5-20-15(10-13)17(25)23-8-3-9-24-14(12-23)11-16(21-24)18(26)22-6-1-2-7-22/h4-5,10-11H,1-3,6-9,12H2,(H2,19,20)
• InChIKey: JCKHENLAVBFQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-4-amine
• IUPAC Traditional name: 2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-4-amine
• Synonyms: 2-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43046436
• LogD (pH = 7.4): -0.34038967
• Log P: -0.3391005
• Molar Refractivity: 109.432 cm^3
• Polarizability: 35.974876 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.64
• LOG S: -2.55
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 2