1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase ID: 556267
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: N1(c2cc(ncn2)NCCO)CC(CN(CC1)CCc1c[nH]nc1)O
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC(C1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C16H25N7O2/c24-6-2-17-15-7-16(19-12-18-15)23-5-4-22(10-14(25)11-23)3-1-13-8-20-21-9-13/h7-9,12,14,24-25H,1-6,10-11H2,(H,20,21)(H,17,18,19)
• InChIKey: USFVMDMZUZWNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-6-ol
• Synonyms: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428479
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.7992628
• LogD (pH = 7.4): -1.1786035
• Log P: -0.33652657
• Molar Refractivity: 99.3316 cm^3
• Polarizability: 35.790966 Å^3
• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.02
• LOG S: -2.02
• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 7