1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrazin-2-yl)-1,4-diazepan-6-ol

• ChemBase ID: 639597
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: c1(nc(ccn1)NC)N1CC(CN(c2nccnc2)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)c1cnccn1
• InChI: InChI=1S/C14H19N7O/c1-15-12-2-3-18-14(19-12)21-7-6-20(9-11(22)10-21)13-8-16-4-5-17-13/h2-5,8,11,22H,6-7,9-10H2,1H3,(H,15,18,19)
• InChIKey: RGJVXBPZZJGPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrazin-2-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrazin-2-yl)-1,4-diazepan-6-ol
• Synonyms: 1-[4-(methylamino)pyrimidin-2-yl]-4-pyrazin-2-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480154
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.0413373
• LogD (pH = 7.4): 0.022892237
• Log P: 0.17081852
• Molar Refractivity: 86.115 cm^3
• Polarizability: 30.736135 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.12
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3