2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]sulfanyl}pyrimidine

• ChemBase ID: 403213
• Molecular Formular: C28H41N5OS
• Molecular Mass: 495.72304
• Monoisotopic Mass: 495.30318196
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ncccn1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ncccn1)\C
• InChI: InChI=1S/C28H41N5OS/c1-3-19(2)17-33-18-24(35-28-29-5-4-6-30-28)16-25(33)27(34)32-9-7-31(8-10-32)26-22-12-20-11-21(14-22)15-23(26)13-20/h3-6,20-26H,7-18H2,1-2H3/b19-3+/t20?,21?,22?,23?,24-,25-,26?/m0/s1
• InChIKey: ALLUHSQMRMNDPT-IAYOMFTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC Traditional name: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• Synonyms: 2-({(3S,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}thio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.73956233
• LogD (pH = 7.4): 2.247618
• Log P: 3.7525928
• Molar Refractivity: 144.2523 cm^3
• Polarizability: 56.194965 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.08
• LOG S: -3.48
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6