1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 366270
• Molecular Formular: C17H25N7
• Molecular Mass: 327.4273
• Monoisotopic Mass: 327.21714384
• SMILES: n1n2c(cc1CN1CCN(c3ncccn3)CCC1)CNCCC2
• Canonical SMILES: c1cnc(nc1)N1CCCN(CC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H25N7/c1-5-19-17(20-6-1)23-8-3-7-22(10-11-23)14-15-12-16-13-18-4-2-9-24(16)21-15/h1,5-6,12,18H,2-4,7-11,13-14H2
• InChIKey: NUFOEBOONOKXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 2-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -3.9170403
• LogD (pH = 7.4): -1.0238869
• Log P: 0.34423447
• Molar Refractivity: 107.0281 cm^3
• Polarizability: 36.005684 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.31
• LOG S: -2.15
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1