1-{[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-3-(azepan-1-yl)propan-2-ol

• ChemBase ID: 712551
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: n1c(cc(nc1N)NCC(CN1CCCCCC1)O)N1CCCC1
• Canonical SMILES: OC(CN1CCCCCC1)CNc1nc(N)nc(c1)N1CCCC1
• InChI: InChI=1S/C17H30N6O/c18-17-20-15(11-16(21-17)23-9-5-6-10-23)19-12-14(24)13-22-7-3-1-2-4-8-22/h11,14,24H,1-10,12-13H2,(H3,18,19,20,21)
• InChIKey: MVPNDXCDFRKJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-3-(azepan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}-3-(azepan-1-yl)propan-2-ol
• Synonyms: 1-[(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-3-azepan-1-ylpropan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.17
• LOG S: -3.34
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 100.8837 cm^3
• Polarizability: 36.584003 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.50778
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.809829
• LogD (pH = 7.4): -0.24139
• Log P: 1.7583745