methyl[(3-methylpyridin-4-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase ID: 519537
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n1n2c(cc1CN(Cc1c(cncc1)C)C)CNCCC2
• Canonical SMILES: CN(Cc1ccncc1C)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H23N5/c1-13-9-18-6-4-14(13)11-20(2)12-15-8-16-10-17-5-3-7-21(16)19-15/h4,6,8-9,17H,3,5,7,10-12H2,1-2H3
• InChIKey: SDHQNYCXOUSYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methylpyridin-4-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC Traditional name: methyl[(3-methylpyridin-4-yl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• Synonyms: N-methyl-1-(3-methyl-4-pyridinyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2459297
• LogD (pH = 7.4): -0.5163876
• Log P: 0.81098133
• Molar Refractivity: 96.5007 cm^3
• Polarizability: 32.72669 Å^3
• Polar Surface Area: 45.98 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: 0.3
• LOG S: 0.55
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4