3-{[2-(4-cyclohexyl-1,4-diazepan-1-yl)pyrimidin-4-yl](methyl)amino}propane-1,2-diol

• ChemBase ID: 575050
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: n1c(N2CCN(C3CCCCC3)CCC2)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1CCCN(CC1)C1CCCCC1)C)O
• InChI: InChI=1S/C19H33N5O2/c1-22(14-17(26)15-25)18-8-9-20-19(21-18)24-11-5-10-23(12-13-24)16-6-3-2-4-7-16/h8-9,16-17,25-26H,2-7,10-15H2,1H3
• InChIKey: GRXFCKKIMIVIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-cyclohexyl-1,4-diazepan-1-yl)pyrimidin-4-yl](methyl)amino}propane-1,2-diol
• IUPAC Traditional name: 3-{[2-(4-cyclohexyl-1,4-diazepan-1-yl)pyrimidin-4-yl](methyl)amino}propane-1,2-diol
• Synonyms: 3-[[2-(4-cyclohexyl-1,4-diazepan-1-yl)-4-pyrimidinyl](methyl)amino]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984923
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8565661
• LogD (pH = 7.4): -0.14735107
• Log P: 1.9249796
• Molar Refractivity: 106.0235 cm^3
• Polarizability: 39.75218 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -3.19
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6