4-cyclopentyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 596515
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: N1(C[C@H](Nc2nc(C3CCCC3)ccn2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1nccc(n1)C1CCCC1)C(C)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)21-10-15(16(11-21)22-3)20-17-18-9-8-14(19-17)13-6-4-5-7-13/h8-9,12-13,15-16H,4-7,10-11H2,1-3H3,(H,18,19,20)/t15-,16-/m0/s1
• InChIKey: FHYGAWBRESAJAR-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclopentyl-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]pyrimidin-2-amine
• Synonyms: 4-cyclopentyl-N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03974891
• LogD (pH = 7.4): 1.7317234
• Log P: 2.6946645
• Molar Refractivity: 89.6562 cm^3
• Polarizability: 34.299694 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -2.8
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5