N-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyridin-2-amine

• ChemBase ID: 825711
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: n1n2c(cc1CN1CCC(Nc3ncccc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C18H26N6/c1-2-8-20-18(4-1)21-15-5-10-23(11-6-15)14-16-12-17-13-19-7-3-9-24(17)22-16/h1-2,4,8,12,15,19H,3,5-7,9-11,13-14H2,(H,20,21)
• InChIKey: WBQGOLLSTGHXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyridin-2-amine
• IUPAC Traditional name: N-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyridin-2-amine
• Synonyms: N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6441584
• LogD (pH = 7.4): -0.98255867
• Log P: 0.450205
• Molar Refractivity: 108.8752 cm^3
• Polarizability: 36.89813 Å^3
• Polar Surface Area: 58.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -0.88
• Polar Surface Area: 58.01 Å^2
• Rotatable Bonds: 4