N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 749315
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CN2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1)CN1CCCC1
• InChI: InChI=1S/C20H26N6O/c27-19(14-26-10-1-2-11-26)23-16-5-6-17(12-16)24-20-22-9-7-18(25-20)15-4-3-8-21-13-15/h3-4,7-9,13,16-17H,1-2,5-6,10-12,14H2,(H,23,27)(H,22,24,25)/t16-,17-/m0/s1
• InChIKey: IXOXWJOKPBGKTD-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-((1S*,3S*)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.812331
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3807158
• LogD (pH = 7.4): 0.37582624
• Log P: 0.92115295
• Molar Refractivity: 105.5798 cm^3
• Polarizability: 41.269638 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.97
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6