1-{4-[(3R,4S)-3-[(6-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 552351
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: N1(C[C@@H]([C@H](C1)Nc1ncnc(c1)C)C(C)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ncnc(c1)N[C@H]1CN(C[C@@H]1C(C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H31N5O/c1-13(2)17-10-24(16-5-7-23(8-6-16)15(4)25)11-18(17)22-19-9-14(3)20-12-21-19/h9,12-13,16-18H,5-8,10-11H2,1-4H3,(H,20,21,22)/t17-,18+/m1/s1
• InChIKey: VBCJJXVPAJLJFC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3R,4S)-3-[(6-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3S,4R)-3-isopropyl-4-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}ethanone
• Synonyms: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-6-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.837814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.088279
• LogD (pH = 7.4): -1.3887104
• Log P: 0.67979944
• Molar Refractivity: 101.6951 cm^3
• Polarizability: 38.497448 Å^3
• Polar Surface Area: 61.36 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: 2.3
• LOG S: -3.68
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4