1-(5-methoxy-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 458910
• Molecular Formular: C24H35N5O3
• Molecular Mass: 441.5664
• Monoisotopic Mass: 441.27399001
• SMILES: c1(N2CCN(Cc3c(cc(cc3)OC)OCC(CN3CCCC3)O)CCC2)ncccn1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H35N5O3/c1-31-22-7-6-20(23(16-22)32-19-21(30)18-27-10-2-3-11-27)17-28-12-5-13-29(15-14-28)24-25-8-4-9-26-24/h4,6-9,16,21,30H,2-3,5,10-15,17-19H2,1H3
• InChIKey: BYTDNZSSXVDOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(5-methoxy-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(5-methoxy-2-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.3198037
• LogD (pH = 7.4): 0.0052308314
• Log P: 1.9468822
• Molar Refractivity: 127.074 cm^3
• Polarizability: 48.620068 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.09
• LOG S: -2.55
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 8