(2S)-2-amino-2-phenyl-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 573653
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C(=O)(N1CCC(c2cc(N3CCCC3)ncn2)CC1)[C@H](c1ccccc1)N
• Canonical SMILES: O=C([C@H](c1ccccc1)N)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H27N5O/c22-20(17-6-2-1-3-7-17)21(27)26-12-8-16(9-13-26)18-14-19(24-15-23-18)25-10-4-5-11-25/h1-3,6-7,14-16,20H,4-5,8-13,22H2/t20-/m0/s1
• InChIKey: FXBRAHKUZNDDFY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-phenyl-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: (2S)-2-amino-2-phenyl-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• Synonyms: ((1S)-2-oxo-1-phenyl-2-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21250166
• LogD (pH = 7.4): 1.5173628
• Log P: 2.0152242
• Molar Refractivity: 107.312 cm^3
• Polarizability: 40.796642 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.46
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4