1-[(2-aminopyridin-3-yl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

• ChemBase ID: 332144
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c1(nc(ccn1)NC)N1CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)Cc1cccnc1N
• InChI: InChI=1S/C16H23N7O/c1-18-14-4-6-20-16(21-14)23-8-7-22(10-13(24)11-23)9-12-3-2-5-19-15(12)17/h2-6,13,24H,7-11H2,1H3,(H2,17,19)(H,18,20,21)
• InChIKey: FAFAZWZMOGCTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496226
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.038182
• LogD (pH = 7.4): 0.06383445
• Log P: 0.3929179
• Molar Refractivity: 97.0864 cm^3
• Polarizability: 34.96754 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.19
• LOG S: -1.61
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4