1-(4-aminopyrimidin-2-yl)-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol

• ChemBase ID: 448734
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN(c2nc(ccn2)N)CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC(C1)O)c1nccc(n1)N)C
• InChI: InChI=1S/C16H25N7O2/c1-12-13(9-23(20-12)6-7-24)8-21-4-5-22(11-14(25)10-21)16-18-3-2-15(17)19-16/h2-3,9,14,24-25H,4-8,10-11H2,1H3,(H2,17,18,19)
• InChIKey: ZVCRPIQTXPYAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1,4-diazepan-6-ol
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445208
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.406654
• LogD (pH = 7.4): -1.005427
• Log P: -0.58751714
• Molar Refractivity: 108.5232 cm^3
• Polarizability: 35.71209 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.22
• LOG S: -1.85
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 5