1-{2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 758141
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(N2CCN(Cc3cnccc3)CCC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N6O/c27-18-5-2-10-26(16-18)19-6-8-22-20(23-19)25-11-3-9-24(12-13-25)15-17-4-1-7-21-14-17/h1,4,6-8,14,18,27H,2-3,5,9-13,15-16H2
• InChIKey: PSNUUCYRIPMFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-{2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-4-pyrimidinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869825
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0506779
• LogD (pH = 7.4): 1.0812409
• Log P: 1.7284093
• Molar Refractivity: 108.7137 cm^3
• Polarizability: 40.451706 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -0.57
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4