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

• ChemBase ID: 381059
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)Cn2cncc2)CC1
• Canonical SMILES: O=C(Cn1cncc1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H21N7O/c27-18(12-26-10-9-21-13-26)23-15-1-2-16(11-15)24-19-22-8-5-17(25-19)14-3-6-20-7-4-14/h3-10,13,15-16H,1-2,11-12H2,(H,23,27)(H,22,24,25)/t15-,16-/m0/s1
• InChIKey: QYBBPWPBBXEXQR-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611417
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14267792
• LogD (pH = 7.4): 0.34396416
• Log P: 0.4036379
• Molar Refractivity: 101.9602 cm^3
• Polarizability: 39.507454 Å^3
• Polar Surface Area: 97.62 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: 0.01
• LOG S: -3.17
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6