1-(azepan-1-yl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propan-2-ol

• ChemBase ID: 679226
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1c(nccc1c1cnccc1)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H25N5O/c24-16(14-23-10-3-1-2-4-11-23)13-21-18-20-9-7-17(22-18)15-6-5-8-19-12-15/h5-9,12,16,24H,1-4,10-11,13-14H2,(H,20,21,22)
• InChIKey: FCZXFTBWSYPCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214652
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5834932
• LogD (pH = 7.4): -0.028174175
• Log P: 1.6999472
• Molar Refractivity: 96.194 cm^3
• Polarizability: 37.734547 Å^3
• Polar Surface Area: 74.17 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: 2.74
• LOG S: -1.86
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 6