1-{4-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 824053
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N1C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• InChI: InChI=1S/C19H27N5O2/c1-13(25)23-9-5-15(6-10-23)18(26)24-11-16(14-3-4-14)17(12-24)22-19-20-7-2-8-21-19/h2,7-8,14-17H,3-6,9-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: RGCNTBWXMIHBKA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: N-{(3R*,4S*)-1-[(1-acetyl-4-piperidinyl)carbonyl]-4-cyclopropyl-3-pyrrolidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1473834
• LogD (pH = 7.4): -0.14429367
• Log P: -0.14425409
• Molar Refractivity: 99.4803 cm^3
• Polarizability: 37.56131 Å^3
• Polar Surface Area: 78.43 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: 0.69
• LOG S: -2.4
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4